WebMO Job Summary

262004: C8H8O3 vanillin 4, 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 -535.483838012 Hartree
ZPE 0.145728 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -535.327908 Hartree
Enthalpy -535.326964 Hartree
Free Energy -535.373687 Hartree
Cv 37.972 cal/mol-K
Entropy 98.338 cal/mol-K
Dipole Moment 3.4350 Debye
Server class (262949)
CPU time 5328 sec

Geometry Sequence Energies

Step Energy (au)  
0 -535.482333585  
1 -535.483752334  
2 -535.483829955  
3 -535.483837145  
4 -535.483838012  
5 -535.483838012  
6 -535.483838012  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.33506 0.07788921761
b 0.68372 0.02280644432
c 0.53065 0.01770057871

Partial Charges

Atom Symbol Charge
1 C -0.128578  
2 O -0.461176  
3 C 0.521857  
4 C 0.015466  
5 C -0.489145  
6 C 0.638592  
7 C -0.491738  
8 C 0.057533  
9 H 0.094029  
10 H 0.117940  
11 C 0.126263  
12 O -0.410734  
13 H 0.073623  
14 H 0.077519  
15 O -0.442532  
16 H 0.273926  
17 H 0.145359  
18 H 0.140898  
19 H 0.140898  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 76.1694 0.3518
2 A" 109.3333 12.1950
3 A" 154.3282 0.1688
4 A' 170.2260 7.0900
5 A" 235.4661 0.0799
6 A' 243.0642 5.3190
7 A" 256.1568 22.3260
8 A" 281.0260 72.7431
9 A' 348.5834 2.6106
10 A" 354.7215 12.9705
11 A' 382.4635 0.6775
12 A" 467.7106 1.9066
13 A' 504.3732 14.7905
14 A' 591.4720 21.8645
15 A" 594.8900 5.6978
16 A' 643.6876 16.2989
17 A" 736.0139 0.6840
18 A' 770.1435 2.8724
19 A' 796.9675 48.3806
20 A" 825.8229 31.4852
21 A" 865.9264 21.3386
22 A" 954.5835 0.0005
23 A' 970.3642 16.1716
24 A" 1022.2207 0.9605
25 A' 1049.1832 50.8661
26 A' 1130.5158 147.3486
27 A" 1169.9524 0.9505
28 A' 1183.3606 190.7008
29 A' 1186.4333 64.1681
30 A' 1211.4000 7.7875
31 A' 1286.4249 118.9897
32 A' 1315.2040 317.9662
33 A' 1323.5387 10.9411
34 A' 1364.5307 119.9373
35 A' 1420.7282 24.0704
36 A' 1465.7381 51.9667
37 A' 1478.1128 10.3658
38 A" 1495.7649 9.6121
39 A' 1502.9831 34.9796
40 A' 1557.0158 67.6572
41 A' 1621.3209 57.7562
42 A' 1633.6873 197.5457
43 A' 1754.2057 327.8231
44 A' 2870.0420 130.7708
45 A' 3013.1212 51.1267
46 A" 3073.8622 28.9070
47 A' 3137.0960 12.0484
48 A' 3138.5126 15.8639
49 A' 3192.5145 0.4239
50 A' 3208.5138 5.7522
51 A' 3827.5059 69.0084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON