WebMO Job Summary

672930: C7H6O3 UW-Bootcamp salicylic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C7H6O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -496.21251906 Hartree
ZPE 0.119701 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -496.084758 Hartree
Enthalpy -496.083814 Hartree
Free Energy -496.126027 Hartree
Cv 31.458 cal/mol-K
Entropy 88.846 cal/mol-K
Dipole Moment 0.7912 Debye
Server batch (686267)
CPU time 5531.4 sec

Geometry Sequence Energies

Step Energy  
0 -496.212523613  
1 -496.212519060  
2 -496.212519060  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.33953 0.07803832076
b 1.21326 0.04046999741
c 0.79894 0.02664976982

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 58.2009 1.6827
2 A" 133.2812 0.3063
3 A" 243.6224 2.6549
4 A' 251.4446 1.1605
5 A' 375.9172 2.3827
6 A' 409.0568 7.8031
7 A" 429.4677 19.7591
8 A" 506.8445 101.5605
9 A" 542.9605 65.3498
10 A' 547.1195 5.9092
11 A' 566.4158 12.3643
12 A" 595.4275 15.1800
13 A' 637.1461 39.1206
14 A" 712.7183 30.3790
15 A' 738.3986 5.7734
16 A" 768.7396 64.8960
17 A" 803.9250 0.0570
18 A' 862.2490 9.5030
19 A" 882.3546 2.8577
20 A" 980.7535 1.3033
21 A" 994.7194 0.0090
22 A' 1045.3440 96.7315
23 A' 1080.8607 102.0498
24 A' 1117.3041 46.6720
25 A' 1174.8816 50.7182
26 A' 1195.9144 22.8838
27 A' 1257.0745 128.7192
28 A' 1268.6292 135.8985
29 A' 1325.8117 64.3279
30 A' 1349.8343 65.2550
31 A' 1406.3442 22.8871
32 A' 1507.6407 128.2082
33 A' 1517.7036 29.9983
34 A' 1614.5040 56.6292
35 A' 1656.8198 120.9561
36 A' 1783.7179 443.7548
37 A' 3169.3521 4.5748
38 A' 3187.1162 5.9119
39 A' 3194.4799 3.4693
40 A' 3202.6193 5.5511
41 A' 3688.0368 280.1593
42 A' 3757.9315 84.7736
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Statistics are no substitute for judgment. -- Henry Clay