WebMO Job Summary

261999: C8H8O3 vanillin 1, 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 -535.490619539 Hartree
ZPE 0.146116 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -535.334449 Hartree
Enthalpy -535.333505 Hartree
Free Energy -535.379987 Hartree
Cv 37.670 cal/mol-K
Entropy 97.829 cal/mol-K
Dipole Moment 6.7043 Debye
Server class (262944)
CPU time 5968.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -535.435359441  
1 -535.476945511  
2 -535.490157879  
3 -535.490587637  
4 -535.490616641  
5 -535.490619539  
6 -535.490619539  
7 -535.490619539  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.49930 0.08336767431
b 0.68058 0.02270170519
c 0.53675 0.01790405281

Partial Charges

Atom Symbol Charge
1 C -0.129550  
2 O -0.552924  
3 C 0.420649  
4 C 0.066135  
5 C -0.099328  
6 C 0.741691  
7 C -0.837701  
8 C -0.005012  
9 H 0.091640  
10 H 0.090151  
11 C 0.147798  
12 O -0.413527  
13 H 0.077551  
14 H 0.131927  
15 O -0.470541  
16 H 0.309823  
17 H 0.144729  
18 H 0.143244  
19 H 0.143244  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 64.5941 0.0567
2 A" 110.7712 7.5046
3 A' 172.8748 2.4120
4 A" 183.7573 1.9207
5 A" 212.2343 2.8348
6 A' 228.0088 3.5890
7 A" 240.1423 0.2665
8 A' 328.2562 3.4152
9 A" 380.9576 4.9012
10 A" 416.1613 102.7786
11 A' 441.1670 13.6657
12 A" 462.5036 0.0084
13 A' 517.8369 10.2814
14 A' 559.9961 11.2460
15 A" 601.3243 2.6986
16 A' 646.4362 21.6822
17 A" 727.6988 0.0005
18 A' 764.4439 27.2676
19 A' 774.0517 20.8089
20 A" 806.2051 39.3923
21 A" 912.1079 12.2574
22 A" 929.7747 3.6544
23 A' 988.5634 14.6576
24 A" 1022.5642 1.5235
25 A' 1048.2217 62.3125
26 A' 1145.8941 155.3055
27 A' 1168.7160 22.6291
28 A" 1171.8106 0.7018
29 A' 1197.1166 12.9411
30 A' 1228.9647 40.3274
31 A' 1265.2814 121.0271
32 A' 1295.4554 363.3033
33 A' 1317.4483 111.4754
34 A' 1378.9158 33.3136
35 A' 1429.0070 6.1953
36 A' 1476.2827 51.0564
37 A' 1492.7191 102.6018
38 A" 1493.4532 10.2987
39 A' 1505.6924 4.8989
40 A' 1538.7543 141.4793
41 A' 1617.6518 47.3263
42 A' 1648.9055 108.6915
43 A' 1754.8057 334.3143
44 A' 2878.2712 117.3868
45 A' 3020.0119 47.6800
46 A" 3083.2759 24.5909
47 A' 3140.7623 14.1797
48 A' 3168.1718 4.5398
49 A' 3197.9196 2.5439
50 A' 3203.1692 7.2015
51 A' 3778.2169 103.0521
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.