3.2. KẾT QUẢ NGHIÊN CỨU VÀ THẢO LUẬN
3.2.1. Cấu trúc phân tử
Hình 2. Cấu trúc các tiểu phân trong quá trình phản ng
H2 ( R)
NH2 (P1)
NO (R)
O (P1) HNO (P2)
H (P2) HN (P3) OH (P3)
I1
I2
TS3 TS4
TS1 TS2
Sau khi đã tối ưu hoá cấu trúc phân tử của các tiểu phân trong hệ bằng phần mềm Gausian 09 chúng tôi thu được các kết quả sau trên file output:
Entering Link 1 = C:\G09W\l1.exe PID= 3476.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc.
This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license.
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Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19.
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--- Cite this work as:
Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Jun-2014
******************************************
---
# B3LYP/6-311+G(3df,2p) Freq Opt Test
H
Sum of electronic and zero-point Energies= -0.502156 Sum of electronic and thermal Energies= -0.500740 Sum of electronic and thermal Enthalpies= -0.499795 Sum of electronic and thermal Free Energies= -0.512810
H2
---
! Initial Parameters ! ! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 0.6172 estimate D2E/DX2 Sum of electronic and zero-point Energies= -1.169940 Sum of electronic and thermal Energies= -1.167579 Sum of electronic and thermal Enthalpies= -1.166635 Sum of electronic and thermal Free Energies= -1.181427
HNO
Distance matrix (angstroms):
1 2 3
1 H 0.000000
2 N 0.990000 0.000000
3 O 1.917064 1.219523 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 0.99 estimate D2E/DX2 ! ! R2 R(2,3) 1.2195 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.0129 estimate D2E/DX2
Sum of electronic and zero-point Energies= -130.494008 Sum of electronic and thermal Energies= -130.491143 Sum of electronic and thermal Enthalpies= -130.490199 Sum of electronic and thermal Free Energies= -130.516236
I1
---
Distance matrix (angstroms):
1 2 3 4 1 O 0.000000
2 N 1.272000 0.000000
3 H 1.731300 1.012000 0.000000
4 H 1.981287 1.012000 1.743040 0.000000 ! Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.272 estimate D2E/DX2 !
! R2 R(2,3) 1.012 estimate D2E/DX2 ! ! R3 R(2,4) 1.012 estimate D2E/DX2 ! ! A1 A(1,2,3) 97.9318 estimate D2E/DX2 ! ! A2 A(1,2,4) 119.9 estimate D2E/DX2 ! ! A3 A(3,2,4) 118.9 estimate D2E/DX2 ! ! D1 D(1,2,4,3) -119.9509 estimate D2E/DX2 Sum of electronic and zero-point Energies= -131.120236 Sum of electronic and thermal Energies= -131.116954 Sum of electronic and thermal Enthalpies= -131.116010 Sum of electronic and thermal Free Energies= -131.142944
I2
Distance matrix (angstroms):
1 2 3 4 1 H 0.000000
2 O 0.967000 0.000000
3 N 1.849022 1.372000 0.000000
4 H 2.620170 1.849023 1.024000 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 0.967 estimate D2E/DX2 ! ! R2 R(2,3) 1.372 estimate D2E/DX2 ! ! R3 R(3,4) 1.024 estimate D2E/DX2 ! ! A1 A(1,2,3) 103.1 estimate D2E/DX2 ! ! A2 A(2,3,4) 100.0 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -164.6677 estimate D2E/DX2
Sum of electronic and zero-point Energies= -131.104618
Sum of electronic and thermal Energies= -131.101647 Sum of electronic and thermal Enthalpies= -131.100703 Sum of electronic and thermal Free Energies= -131.127197
NH
---
! Initial Parameters ! ! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.01 estimate D2E/DX2
Sum of electronic and zero-point Energies= -55.155902 Sum of electronic and thermal Energies= -55.153542 Sum of electronic and thermal Enthalpies= -55.152598 Sum of electronic and thermal Free Energies= -55.172109
NH2
Distance matrix (angstroms):
1 2 3 1 N 0.000000
2 H 1.010000 0.000000
3 H 1.009888 1.649458 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.01 estimate D2E/DX2 ! ! R2 R(1,3) 1.0099 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4935 estimate D2E/DX2 !
! Initial Parameters ! ! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.01 estimate D2E/DX2 ! ! R2 R(1,3) 1.0099 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4935 estimate D2E/DX2 Sum of electronic and zero-point Energies= -55.885571 Sum of electronic and thermal Energies= -55.882734 Sum of electronic and thermal Enthalpies= -55.881790 Sum of electronic and thermal Free Energies= -55.904538
NO
---
! Initial Parameters ! ! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.22 estimate D2E/DX2
Sum of electronic and zero-point Energies= -129.935392 Sum of electronic and thermal Energies= -129.933031 Sum of electronic and thermal Enthalpies= -129.932087 Sum of electronic and thermal Free Energies= -129.955375
O
Sum of electronic and zero-point Energies= -74.989888 Sum of electronic and thermal Energies= -74.988471 Sum of electronic and thermal Enthalpies= -74.987527 Sum of electronic and thermal Free Energies= -75.003803
OH
Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 0.96 estimate D2E/DX2
Sum of electronic and zero-point Energies= -75.757095 Sum of electronic and thermal Energies= -75.754735 Sum of electronic and thermal Enthalpies= -75.753791 Sum of electronic and thermal Free Energies= -75.774020
TS1
Distance matrix (angstroms):
1 2 3 4 1 O 0.000000
2 N 1.271766 0.000000
3 H 1.984317 1.014254 0.000000
4 H 1.984317 1.014254 1.756049 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.233 estimate D2E/DX2 ! ! R2 R(2,3) 1.267 estimate D2E/DX2 ! ! R3 R(2,4) 1.267 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.4 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.4 estimate D2E/DX2 ! ! A3 A(3,2,4) 145.2 estimate D2E/DX2 !
! D1 D(1,2,4,3) 180.0 estimate D2E/DX2 Sum of electronic and zero-point Energies= -131.120810 Sum of electronic and thermal Energies= -131.117954 Sum of electronic and thermal Enthalpies= -131.117010 Sum of electronic and thermal Free Energies= -131.142601 Low frequencies --- -212.0712 -40.2916 -7.1183 -0.0020 -0.0013
TS2
Distance matrix (angstroms):
1 2 3 4 1 O 0.000000
2 N 1.367065 0.000000
3 H 0.964757 1.860896 0.000000
4 H 1.861937 1.026427 2.652912 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.2 estimate D2E/DX2 ! ! R2 R(1,3) 1.576 estimate D2E/DX2 ! ! R3 R(2,4) 1.045 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.2 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2
Sum of electronic and zero-point Energies= -131.104626 Sum of electronic and thermal Energies= -131.101655 Sum of electronic and thermal Enthalpies= -131.100711 Sum of electronic and thermal Free Energies= -131.127205 Low frequencies --- -45.6863 -15.3703 -0.0005 0.0005 0.0013
TS3
Distance matrix (angstroms):
1 2 3 4 1 N 0.000000
2 O 1.272932 0.000000
3 H 1.015199 1.979870 0.000000
4 H 1.015202 1.979902 1.750050 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.5029 estimate D2E/DX2 ! ! R2 R(1,3) 1.11 estimate D2E/DX2 ! ! R3 R(1,4) 1.02 estimate D2E/DX2 ! ! R4 R(2,3) 1.246 estimate D2E/DX2 ! ! A1 A(2,1,3) 54.4843 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.2528 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.9103 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 64.0381 estimate D2E/DX2
Sum of electronic and zero-point Energies= -131.120237 Sum of electronic and thermal Energies= -131.116954 Sum of electronic and thermal Enthalpies= -131.116010 Sum of electronic and thermal Free Energies= -131.142948 Low frequencies --- -30.2537 -1.9290 -0.0019 -0.0017 -0.0010
TS4
Distance matrix (angstroms):
1 2 3 4 1 O 0.000000
2 N 1.272976 0.000000
3 H 1.979469 1.015129 0.000000
4 H 1.979605 1.015173 1.750158 0.000000 Initial Parameters !
! (Angstroms and Degrees) !
--- --- ! Name Definition Value Derivative Info. ! --- ! R1 R(1,2) 1.171 estimate D2E/DX2 ! ! R2 R(2,3) 1.052 estimate D2E/DX2 ! ! R3 R(2,4) 2.162 estimate D2E/DX2 ! ! A1 A(1,2,3) 113.4 estimate D2E/DX2 ! ! A2 A(1,2,4) 129.1 estimate D2E/DX2 ! ! A3 A(3,2,4) 106.3509 estimate D2E/DX2 ! ! D1 D(1,2,4,3) -140.5118 estimate D2E/DX2 ! --- Sum of electronic and zero-point Energies= -131.120229 Sum of electronic and thermal Energies= -131.116950 Sum of electronic and thermal Enthalpies= -131.116006 Sum of electronic and thermal Free Energies= -131.142936
Low frequencies --- -32.5009 -10.4692 -0.0012 -0.0012 -0.0007 7.4355
Từ các kết quả trên là cơ sở để chúng tôi thiết lập đƣợc các bảng giá trị (bảng 1, bảng 2) dưới đây: