WebMO Job Summary
124478: 1. Benzoic Acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-420.958902939 Hartree
ZPE
0.115145 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-420.836610 Hartree
Enthalpy
-420.835666 Hartree
Free Energy
-420.875881 Hartree
C
v
27.372 cal/mol-K
Entropy
84.639 cal/mol-K
Dipole Moment
2.1349 Debye
Server
batch (126917)
CPU time
4034.2 sec
Geometry Sequence Energies
Step
Energy
0
-420.958677309
1
-420.958887051
2
-420.958902190
3
-420.958902939
4
-420.958902939
5
-420.958902939
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.89435
0.12990153341
b
1.22748
0.04094432556
c
0.93331
0.03113187057
Partial Charges
Atom
Symbol
Charge
1
C
-0.134621
2
C
-0.056508
3
C
-0.130412
4
C
-0.249294
5
C
0.511623
6
C
-0.350510
7
H
0.125536
8
C
0.530080
9
O
-0.436909
10
H
0.310185
11
O
-0.507972
12
H
0.115789
13
H
0.090219
14
H
0.091360
15
H
0.091434
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
61.8509
0.9632
2
A"
157.3176
0.6903
3
A'
216.3710
1.5789
4
A'
383.5064
4.6054
5
A"
413.6913
0.6807
6
A"
433.7973
11.2209
7
A'
496.6922
6.2843
8
A"
581.6324
66.3747
9
A'
633.9063
0.7419
10
A'
639.7854
47.8933
11
A"
701.2880
12.0069
12
A"
726.7748
123.8718
13
A'
775.7524
7.5459
14
A"
822.2778
0.0000
15
A"
862.4003
0.0576
16
A"
960.0201
1.2342
17
A"
993.7085
0.0431
18
A"
1008.5533
0.0609
19
A'
1021.2808
0.0948
20
A'
1046.1703
19.1247
21
A'
1089.2465
119.4676
22
A'
1113.4982
39.4777
23
A'
1185.8002
1.1885
24
A'
1190.6553
158.7172
25
A'
1211.3867
77.4678
26
A'
1335.3725
2.3157
27
A'
1354.6766
4.3127
28
A'
1368.5080
106.5654
29
A'
1486.0242
15.3282
30
A'
1528.5848
1.4528
31
A'
1620.7962
5.7051
32
A'
1641.3122
18.2070
33
A'
1776.8460
377.8215
34
A'
3165.7371
0.3839
35
A'
3177.4360
10.4013
36
A'
3186.7517
12.2029
37
A'
3200.6418
4.2539
38
A'
3208.8117
2.0944
39
A'
3763.9865
98.8260
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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