WebMO Job Summary

556500: C7H6O2 benzoic acid in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C7H6O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -420.966503038 Hartree
ZPE 0.114911 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -420.844422 Hartree
Enthalpy -420.843478 Hartree
Free Energy -420.883813 Hartree
Cv 27.425 cal/mol-K
Entropy 84.893 cal/mol-K
Dipole Moment 2.9174 Debye
Server batch (569563)
CPU time 5486.3 sec

Geometry Sequence Energies

Step Energy  
0 -420.966246004  
1 -420.966499362  
2 -420.966503038  
3 -420.966503038  
4 -420.966503038  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.89170 0.12981313893
b 1.22749 0.04094465912
c 0.93316 0.03112686711

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 54.5870 1.7748
2 A" 157.5517 1.1048
3 A' 219.7690 2.7163
4 A' 384.1811 7.6845
5 A" 413.0334 1.3939
6 A" 434.1806 20.0037
7 A' 498.3717 9.2641
8 A" 563.3095 109.6856
9 A' 632.5884 0.4360
10 A' 637.1184 83.0797
11 A" 700.7428 33.8496
12 A" 723.2586 167.6762
13 A' 776.9246 13.5185
14 A" 823.8678 0.1979
15 A" 861.3311 0.0390
16 A" 962.4488 1.9159
17 A" 998.5699 0.0251
18 A" 1018.7360 0.0078
19 A' 1018.9009 0.3818
20 A' 1043.6156 39.9192
21 A' 1089.5789 226.3045
22 A' 1111.0014 69.3826
23 A' 1181.8455 202.9050
24 A' 1183.9071 48.1251
25 A' 1206.9814 81.3233
26 A' 1333.1155 6.3527
27 A' 1353.2646 1.5967
28 A' 1366.0198 206.6865
29 A' 1484.3400 23.6749
30 A' 1527.1176 3.1175
31 A' 1617.1086 15.2100
32 A' 1636.7601 47.3665
33 A' 1726.9254 771.4885
34 A' 3171.5030 0.5725
35 A' 3181.8381 13.1473
36 A' 3190.1523 19.2344
37 A' 3201.6821 9.1575
38 A' 3208.6967 4.1497
39 A' 3745.3908 165.5935
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON