From owner-chemistry@ccl.net Tue Sep 12 12:13:01 2006 From: "Tapan Gupta tapanjames__yahoo.com" To: CCL Subject: CCL:G: Problem in Viewing the modes in Gaussian03/Gaussview03 Opt+Freq Output Message-Id: <-32522-060912110019-27243-8q9ITy1fTy7pnOdSkMNtgg!A!server.ccl.net> X-Original-From: "Tapan Gupta" Date: Tue, 12 Sep 2006 11:00:19 -0400 Sent to CCL by: "Tapan Gupta" [tapanjames^yahoo.com] Dear Users, Please tell me how to pick up the assignments (potential energy distributions) in the vibrational analysis output of a gaussian 03 W run. I have done the vibrational analysis but how to know that which mode (i.e stretch, angle bend, wag, torsion) is having significant contribution at a particular frequency.The exact PED of a particular mode for example C=O stretch is how much. How to know this from gaussian 03 output. For Eg [ 14] FREQUENCY = 1630.810(CM-1) 24) a(H-N-H)adj C 35.05 21) a(C-N-H)adj RC 30.55 18) a(C-C-H)adj C 17.37 22) a(H-C-H)adj C 8.09 [ 15] FREQUENCY = 1598.460(CM-1) 23) a(H-C-N)adj C 33.62 21) a(C-N-H)adj RC 26.09 24) a(H-N-H)adj C 19.38 18) a(C-C-H)adj C 13.36 9) v(C-N)adj R 8.97 [ 16] FREQUENCY = 1579.430(CM-1) 24) a(H-N-H)adj C 41.04 21) a(C-N-H)adj RC 24.68 23) a(H-C-N)adj C 20.69 18) a(C-C-H)adj C 7.20 [ 17] FREQUENCY = 1535.250(CM-1) 22) a(H-C-H)adj C 41.75 18) a(C-C-H)adj C 21.63 24) a(H-N-H)adj C 14.38 20) a(H-C-H)adj RC 9.22 21) a(C-N-H)adj RC 6.00 [ 18] FREQUENCY = 1500.310(CM-1) 20) a(H-C-H)adj RC 55.39 18) a(C-C-H)adj C 24.75 22) a(H-C-H)adj C 9.49 Please note that the above calculations are from another software. I have performed a Opt+Freq Calculation of a molecule. This is the output file for molecule performed with 6-31g(d,p) basis set and DFT-B3LYP method. All the frequencies are clearly visible in the output file. I just want to know how these modes can be visible from gaussview03 as visible above for a different molecule and by a different software. Please note that I am using Gaussian03 and Gaussview03 for WINDOWS. Part of the Output file is pasted below. Frequencies -- 187.3824 219.3559 300.1327 Red. masses -- 4.5559 1.1143 5.2249 Frc consts -- 0.0942 0.0316 0.2773 IR Inten -- 21.6569 147.0395 2.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.24 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.24 3 6 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.23 4 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.19 5 6 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.19 6 6 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 0.22 7 1 0.00 0.01 -0.47 0.00 -0.01 0.97 0.01 0.00 0.20 8 1 0.00 0.00 -0.41 0.00 0.00 0.15 0.00 0.00 -0.18 9 1 0.00 0.00 0.31 0.00 0.00 0.08 0.00 0.00 0.22 10 1 0.00 0.00 0.27 0.00 0.00 0.10 0.00 0.00 -0.49 11 1 0.00 0.00 -0.32 0.00 0.00 -0.03 0.00 0.00 -0.49 12 1 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 0.19 13 8 0.00 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 14 8 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.17 4 5 6 A A A Frequencies -- 310.9794 428.1070 448.0883 Red. masses -- 5.3482 1.1825 4.8289 Frc consts -- 0.3047 0.1277 0.5712 IR Inten -- 5.0821 66.7725 7.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 0.00 0.00 -0.07 0.07 0.21 0.00 2 6 0.07 0.00 0.00 0.00 0.00 -0.03 -0.07 0.22 0.00 3 6 0.03 0.05 0.00 0.00 0.00 0.05 0.07 0.03 0.00 4 6 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.18 0.00 5 6 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.18 0.00 6 6 0.03 -0.06 0.00 0.00 0.00 0.05 -0.07 0.04 0.00 7 1 -0.42 0.34 0.01 0.00 0.00 -0.18 0.52 -0.03 0.00 8 1 0.11 -0.62 0.00 0.00 0.00 0.95 -0.07 -0.24 0.01 9 1 0.06 0.05 0.00 0.00 0.00 0.17 0.36 0.03 0.00 10 1 0.03 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.24 0.00 11 1 0.04 0.02 0.00 0.00 0.00 0.01 -0.05 -0.24 0.00 12 1 0.03 -0.05 0.00 0.00 0.00 0.14 -0.34 0.05 0.00 13 8 -0.07 0.36 0.00 0.00 0.00 0.01 0.24 -0.05 0.00 14 8 -0.12 -0.35 0.00 0.00 0.00 -0.06 -0.26 -0.02 0.00 7 8 9 A A A Frequencies -- 461.6744 560.3910 568.0213 Red. masses -- 2.6124 5.7947 4.1938 Frc consts -- 0.3281 1.0722 0.7972 IR Inten -- 5.7843 8.8999 0.3589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.17 0.06 0.00 0.00 0.00 -0.20 2 6 0.00 0.00 0.19 0.17 0.05 0.00 0.00 0.00 0.21 3 6 0.00 0.00 -0.15 0.22 0.15 0.00 0.00 0.00 0.15 4 6 0.00 0.00 0.07 0.19 0.09 0.00 0.00 0.00 -0.27 5 6 0.00 0.00 0.07 -0.19 0.10 0.00 0.00 0.00 0.27 6 6 0.00 0.00 -0.16 -0.21 0.16 0.00 0.00 0.00 -0.16 7 1 0.00 0.00 -0.15 0.23 -0.19 0.00 0.00 0.00 0.08 8 1 0.00 0.00 0.54 0.23 -0.39 0.00 0.00 0.00 -0.19 9 1 0.00 0.00 -0.50 0.17 0.15 0.00 0.00 0.00 0.08 10 1 0.00 0.00 0.04 0.30 -0.12 0.01 0.00 0.00 -0.59 11 1 0.00 0.00 0.03 -0.31 -0.11 0.00 0.00 0.00 0.55 12 1 0.00 0.00 -0.54 -0.15 0.16 0.00 0.00 0.00 -0.14 13 8 0.00 0.00 -0.04 -0.11 -0.21 0.00 0.00 0.00 0.07 14 8 0.00 0.00 -0.08 0.08 -0.21 0.00 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 590.3321 697.7644 751.9196 Red. masses -- 7.2382 5.7292 1.2357 Frc consts -- 1.4862 1.6435 0.4116 IR Inten -- 1.9829 0.0441 58.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.00 0.00 0.00 0.38 0.00 0.00 -0.06 2 6 -0.15 -0.01 0.00 0.00 0.00 -0.40 0.00 0.00 -0.05 3 6 0.09 -0.29 0.00 0.00 0.00 0.15 0.00 0.00 0.03 4 6 0.32 -0.02 0.00 0.00 0.00 -0.20 0.00 0.00 0.06 5 6 0.32 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.07 6 6 0.11 0.29 0.00 0.00 0.00 -0.15 0.00 0.00 0.07 7 1 -0.25 -0.03 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 8 1 -0.16 -0.03 0.00 0.00 0.00 0.11 0.00 0.00 0.02 9 1 0.15 -0.29 0.00 0.00 0.00 0.56 0.00 0.00 -0.28 10 1 0.19 0.22 0.00 0.00 0.00 -0.05 0.00 0.00 -0.54 11 1 0.18 -0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.64 12 1 0.13 0.28 0.00 0.00 0.00 -0.48 0.00 0.00 -0.45 13 8 -0.22 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 14 8 -0.21 0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.01 Please give me an example in relation to above gaussian output. Your help will be great boost for me. Thanks a lot for your consideration. Sincerely, Tapan Gupta