Cấu trúc phân tử - KẾT QUẢ NGHIÊN CỨU VÀ THẢO LUẬN- 123docz.net

1.3.2. .Một số khái niệm và phân loại bộ cơ sở

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.

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.

The following legend is applicable only to US Government contracts under FAR:

RESTRICTED RIGHTS LEGEND

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.

Gaussian, Inc.

340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 ---------------------------------------------------------------

Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. ---------------------------------------------------------------

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) !

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) !

! 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 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 !

! 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 !

! D1 D(1,2,4,3) 180.0 estimate D2E/DX2 Sum of electronic and zero-point Energies= -131.120810