WebMO Job Summary
402051: 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
Stoichiometry
C
7
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-420.958902928 Hartree
ZPE
0.115144 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-420.836610 Hartree
Enthalpy
-420.835666 Hartree
Free Energy
-420.875884 Hartree
C
v
27.372 cal/mol-K
Entropy
84.646 cal/mol-K
Dipole Moment
2.1342 Debye
Server
batch (413221)
CPU time
3967.5 sec
Geometry Sequence Energies
Step
Energy
0
-420.916249443
1
-420.952328771
2
-420.958699735
3
-420.958887698
4
-420.958902342
5
-420.958902928
6
-420.958902928
7
-420.958902928
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.89438
0.12990253411
b
1.22746
0.04094365843
c
0.93330
0.03113153700
Partial Charges
Atom
Symbol
Charge
1
C
-0.134537
2
C
-0.056606
3
C
-0.130366
4
C
-0.249324
5
C
0.511679
6
C
-0.350625
7
H
0.125519
8
C
0.530089
9
O
-0.436897
10
H
0.310187
11
O
-0.507913
12
H
0.115782
13
H
0.090217
14
H
0.091365
15
H
0.091432
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
61.6687
0.9610
2
A"
157.3005
0.6930
3
A'
216.3194
1.5805
4
A'
383.4861
4.6017
5
A"
413.7066
0.6807
6
A"
433.7987
11.2274
7
A'
496.6764
6.2809
8
A"
581.5389
66.4072
9
A'
633.9054
0.7402
10
A'
639.7618
47.9155
11
A"
701.2964
11.9632
12
A"
726.7355
123.8925
13
A'
775.7383
7.5662
14
A"
822.2445
0.0000
15
A"
862.4061
0.0571
16
A"
960.0238
1.2375
17
A"
993.7290
0.0428
18
A"
1008.5374
0.0613
19
A'
1021.2651
0.0946
20
A'
1046.1298
19.0863
21
A'
1089.2542
119.2469
22
A'
1113.5456
39.6445
23
A'
1185.7468
1.1282
24
A'
1190.6342
159.3489
25
A'
1211.3492
76.8549
26
A'
1335.3332
2.3058
27
A'
1354.6614
4.3338
28
A'
1368.4631
106.6602
29
A'
1485.9859
15.2932
30
A'
1528.5785
1.4513
31
A'
1620.7503
5.6847
32
A'
1641.2820
18.2053
33
A'
1777.2105
377.8625
34
A'
3165.7781
0.3712
35
A'
3177.4098
10.3893
36
A'
3186.7718
12.1819
37
A'
3200.5472
4.2850
38
A'
3208.6782
2.1068
39
A'
3764.1104
98.8115
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Mondays are the potholes in the road of life. -- Tom Wilson