WebMO Job Summary
122254: C7H6O2 benzoic acid, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-420.958915125 Hartree
ZPE
0.115138 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-420.836632 Hartree
Enthalpy
-420.835688 Hartree
Free Energy
-420.875887 Hartree
C
v
27.370 cal/mol-K
Entropy
84.607 cal/mol-K
Dipole Moment
2.1343 Debye
Server
class (123023)
CPU time
2153.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-420.916239462
1
-420.952323677
2
-420.958713623
3
-420.958900145
4
-420.958914550
5
-420.958915125
6
-420.958915125
7
-420.958915125
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.89438
0.12990253411
b
1.22747
0.04094399199
c
0.93330
0.03113153700
Partial Charges
Atom
Symbol
Charge
1
C
-0.134267
2
C
-0.056389
3
C
-0.131028
4
C
-0.248586
5
C
0.510637
6
C
-0.350460
7
H
0.125503
8
C
0.530195
9
O
-0.436784
10
H
0.310171
11
O
-0.507787
12
H
0.115770
13
H
0.090225
14
H
0.091373
15
H
0.091427
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
62.5433
0.9559
2
A"
157.9204
0.7217
3
A'
216.7314
1.5853
4
A'
383.4294
4.5803
5
A"
413.9128
0.6874
6
A"
434.0200
11.3261
7
A'
496.8283
6.2422
8
A"
580.4686
66.5810
9
A'
633.9250
0.6499
10
A'
639.9622
47.9090
11
A"
701.3101
12.1592
12
A"
726.6262
123.1435
13
A'
775.8596
7.5207
14
A"
822.1599
0.0003
15
A"
862.9408
0.0581
16
A"
959.7866
1.2961
17
A"
993.9523
0.0527
18
A"
1008.2926
0.0612
19
A'
1021.2109
0.0880
20
A'
1046.4734
19.2467
21
A'
1089.2128
117.9698
22
A'
1113.6844
41.1687
23
A'
1185.7341
0.7931
24
A'
1190.8707
157.7894
25
A'
1211.4916
78.3079
26
A'
1335.6996
2.2925
27
A'
1354.9195
3.7825
28
A'
1368.7073
107.4243
29
A'
1486.0949
15.4089
30
A'
1528.8935
1.4517
31
A'
1620.9561
5.5199
32
A'
1641.2929
18.4343
33
A'
1776.9575
377.8326
34
A'
3164.8477
0.4033
35
A'
3176.7305
10.3268
36
A'
3185.8809
12.2785
37
A'
3199.9245
4.0848
38
A'
3207.0128
2.2141
39
A'
3762.5754
98.7751
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.