WebMO Job Summary

262002: C8H8O3 vanillin 2, 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 CS
Basis 6-311+G(2d,p)
RB3LYP Energy -535.490397676 Hartree
ZPE 0.146107 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -535.334214 Hartree
Enthalpy -535.333270 Hartree
Free Energy -535.379811 Hartree
Cv 37.694 cal/mol-K
Entropy 97.955 cal/mol-K
Dipole Moment 5.3703 Debye
Server class (262947)
CPU time 4917.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -535.490131659  
1 -535.490375015  
2 -535.490396510  
3 -535.490397676  
4 -535.490397676  
5 -535.490397676  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.37992 0.07938558614
b 0.68090 0.02271237924
c 0.53122 0.01771959187

Partial Charges

Atom Symbol Charge
1 C -0.123091  
2 O -0.555751  
3 C 0.429378  
4 C -0.095960  
5 C -0.313111  
6 C 0.698697  
7 C -0.471372  
8 C 0.042101  
9 H 0.093081  
10 H 0.118395  
11 C 0.137079  
12 O -0.410555  
13 H 0.080361  
14 H 0.102446  
15 O -0.471087  
16 H 0.307745  
17 H 0.144145  
18 H 0.143749  
19 H 0.143749  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 70.5394 0.9262
2 A" 104.3066 9.4368
3 A" 158.6671 0.8508
4 A' 170.1719 7.3661
5 A" 228.3516 0.2651
6 A' 240.2198 0.6189
7 A" 257.1504 6.1736
8 A' 347.9979 2.7698
9 A" 353.5789 2.6251
10 A' 384.7427 3.1064
11 A" 415.8315 102.7106
12 A" 465.3619 0.4715
13 A' 505.3048 12.3730
14 A' 594.0033 8.1645
15 A" 596.7104 2.7300
16 A' 639.7362 26.4058
17 A" 732.1323 0.3797
18 A' 767.7859 10.4020
19 A' 797.4295 61.5976
20 A" 819.5067 35.3725
21 A" 893.7822 17.0523
22 A" 952.0878 0.0469
23 A' 967.3908 21.8329
24 A" 1025.2885 1.2802
25 A' 1046.5029 57.2629
26 A' 1131.5425 144.7370
27 A" 1171.7243 0.7178
28 A' 1177.3082 30.6792
29 A' 1197.1204 13.0367
30 A' 1229.6476 33.5284
31 A' 1272.2788 122.3129
32 A' 1299.5394 430.4046
33 A' 1322.6621 32.5018
34 A' 1368.0041 88.7565
35 A' 1423.6590 5.3724
36 A' 1478.3529 15.5618
37 A' 1489.6029 19.4824
38 A" 1493.6223 10.2472
39 A' 1505.1460 26.6249
40 A' 1542.2094 118.2987
41 A' 1619.8749 92.4814
42 A' 1644.9816 123.4199
43 A' 1756.0070 307.2764
44 A' 2881.7757 121.7409
45 A' 3020.6576 46.6748
46 A" 3084.1631 24.3103
47 A' 3140.6633 14.3236
48 A' 3173.3090 2.7794
49 A' 3192.0217 1.0426
50 A' 3205.2293 5.5229
51 A' 3777.8920 100.8996
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE