WebMO Job Summary

262003: C8H8O3 vanillin 3, 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 -535.485512183 Hartree
ZPE 0.145906 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -535.329487 Hartree
Enthalpy -535.328543 Hartree
Free Energy -535.375072 Hartree
Cv 37.835 cal/mol-K
Entropy 97.929 cal/mol-K
Dipole Moment 4.0795 Debye
Server class (262948)
CPU time 5362.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -535.484274110  
1 -535.485432312  
2 -535.485502398  
3 -535.485511192  
4 -535.485512183  
5 -535.485512183  
6 -535.485512183  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.46203 0.08212448093
b 0.68354 0.02280044016
c 0.53684 0.01790705489

Partial Charges

Atom Symbol Charge
1 C -0.135371  
2 O -0.458335  
3 C 0.510338  
4 C 0.193666  
5 C -0.267549  
6 C 0.649774  
7 C -0.847297  
8 C 0.000301  
9 H 0.092460  
10 H 0.090013  
11 C 0.146621  
12 O -0.424722  
13 H 0.078363  
14 H 0.111587  
15 O -0.446061  
16 H 0.279979  
17 H 0.145855  
18 H 0.140189  
19 H 0.140189  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 68.2228 0.0534
2 A" 119.8529 10.8510
3 A' 172.3006 4.3322
4 A" 183.4487 1.5089
5 A" 209.5795 5.7465
6 A' 230.7439 11.0758
7 A" 247.5592 0.0517
8 A" 315.6380 81.8412
9 A' 327.6961 3.4360
10 A" 387.0204 19.4405
11 A' 438.5827 7.0255
12 A" 467.2196 2.9282
13 A' 521.3743 0.5114
14 A' 555.3317 2.1322
15 A" 600.7270 6.6749
16 A' 648.7202 30.1765
17 A" 737.2098 0.0161
18 A' 765.2365 52.5326
19 A' 775.6558 0.5484
20 A" 812.9261 36.2861
21 A" 892.0147 18.5659
22 A" 929.7543 0.4410
23 A' 994.6318 9.4604
24 A" 1021.2568 1.3557
25 A' 1050.4682 55.8801
26 A' 1142.6554 146.8543
27 A" 1170.0174 0.9354
28 A' 1176.3291 143.7224
29 A' 1185.7148 103.2203
30 A' 1211.9423 7.2327
31 A' 1279.3947 148.9814
32 A' 1302.9586 255.8376
33 A' 1326.1728 64.4230
34 A' 1378.5121 3.6472
35 A' 1424.7775 37.6875
36 A' 1469.9581 185.2536
37 A' 1476.5694 3.9692
38 A" 1495.5009 9.6489
39 A' 1503.1316 22.7732
40 A' 1555.9314 115.5233
41 A' 1615.6928 77.8403
42 A' 1639.8110 144.0781
43 A' 1747.5014 335.9761
44 A' 2884.8660 115.3653
45 A' 3012.3978 52.4444
46 A" 3072.8366 29.3253
47 A' 3138.8721 15.6902
48 A' 3162.5263 5.4184
49 A' 3167.4562 6.0926
50 A' 3208.2516 6.1820
51 A' 3822.5819 72.4975
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954