WebMO Job Summary

262015: C8H8O3 vanillin 8 C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H8O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -535.482136613 Hartree
ZPE 0.145490 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -535.326284 Hartree
Enthalpy -535.325340 Hartree
Free Energy -535.373011 Hartree
Cv 37.969 cal/mol-K
Entropy 100.331 cal/mol-K
Dipole Moment 2.6925 Debye
Server class (262960)
CPU time 32749.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -535.481003671  
1 -535.481266502  
2 -535.480826505  
3 -535.481371939  
4 -535.481530184  
5 -535.481083230  
6 -535.481869942  
7 -535.481964033  
8 -535.482080242  
9 -535.482103977  
10 -535.482108101  
11 -535.482110771  
12 -535.482113540  
13 -535.482115672  
14 -535.482116868  
15 -535.482117744  
16 -535.482118014  
17 -535.441406999  
18 -535.481270728  
19 -535.482118254  
20 -535.479383744  
21 -535.443889659  
22 -535.436433827  
23 -535.482118257  
24 -535.470461594  
25 -535.481935192  
26 -535.482119184  
27 -535.472774110  
28 -535.447877692  
29 -535.436975893  
30 -535.482119995  
31 -535.479289247  
32 -535.482110293  
33 -535.482120182  
34 -535.482118844  
35 -535.481660869  
36 -535.482087545  
37 -535.482120279  
38 -535.482121617  
39 -535.482113559  
40 -535.482126055  
41 -535.482130960  
42 -535.482133697  
43 -535.482126482  
44 -535.482020253  
45 -535.482129739  
46 -535.482135370  
47 -535.482136363  
48 -535.482136485  
49 -535.482136353  
50 -535.482136603  
51 -535.482136613  
52 -535.482136613  
53 -535.482136613  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.59752 0.08664394086
b 0.67783 0.02260997506
c 0.55282 0.01844009031

Partial Charges

Atom Symbol Charge
1 C -0.166072  
2 O -0.419990  
3 C 0.391758  
4 C 0.285053  
5 C -0.431645  
6 C 0.646486  
7 C -0.564423  
8 C -0.061747  
9 H 0.100557  
10 H 0.093024  
11 C 0.121610  
12 O -0.415557  
13 H 0.081668  
14 H 0.111447  
15 O -0.451436  
16 H 0.288313  
17 H 0.126269  
18 H 0.118840  
19 H 0.145846  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 43.9628 3.1746
2 A 76.7768 2.4749
3 A 140.9312 8.2412
4 A 166.0687 6.0331
5 A 192.8963 9.9475
6 A 214.4148 4.8717
7 A 263.2505 1.8793
8 A 317.8094 2.8276
9 A 342.2287 84.1278
10 A 371.7628 5.9157
11 A 416.4018 17.5880
12 A 485.9427 3.7877
13 A 510.5007 3.7346
14 A 575.8867 7.4253
15 A 606.0435 9.4794
16 A 625.9958 27.4648
17 A 747.0661 2.6079
18 A 755.2530 31.2338
19 A 782.7061 34.0790
20 A 842.6542 28.1269
21 A 891.6279 16.5210
22 A 957.7191 1.2508
23 A 991.7198 9.3567
24 A 1020.6109 68.7351
25 A 1023.8498 4.6069
26 A 1127.4943 69.7543
27 A 1169.4070 59.9796
28 A 1170.3822 31.1306
29 A 1179.9791 108.2129
30 A 1204.7277 34.7507
31 A 1268.9614 104.3297
32 A 1301.8001 343.9624
33 A 1307.2653 1.9265
34 A 1360.1329 18.8999
35 A 1419.1270 46.3529
36 A 1461.1488 123.4769
37 A 1474.1347 14.5056
38 A 1488.3357 6.6603
39 A 1510.5587 17.2317
40 A 1548.6097 66.6353
41 A 1616.3408 15.9467
42 A 1635.0706 128.9115
43 A 1752.0799 319.2692
44 A 2890.5922 114.0132
45 A 3024.5119 63.9613
46 A 3106.9549 27.7015
47 A 3140.1651 11.2708
48 A 3158.9182 5.2300
49 A 3168.2797 5.1873
50 A 3192.7574 3.8730
51 A 3821.0182 71.3950
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER