WebMO Job Summary
200501: Benzene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
6
Symmetry
D6H
Basis
6-31G(d)
RM062X Energy
-232.136450482 Hartree
ZPE
0.101616 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-232.030471 Hartree
Enthalpy
-232.029527 Hartree
Free Energy
-232.059937 Hartree
C
v
16.939 cal/mol-K
Entropy
64.003 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (202890)
CPU time
128.7 sec
Geometry Sequence Energies
Step
Energy
0
-232.136350684
1
-232.136447862
2
-232.136450482
3
-232.136450482
4
-232.136450482
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.71583
0.19065956623
b
5.71583
0.19065956623
c
2.85791
0.09532961633
Partial Charges
Atom
Symbol
Charge
1
C
-0.162202
2
C
-0.162202
3
C
-0.162202
4
C
-0.162202
5
C
-0.162202
6
C
-0.162202
7
H
0.162202
8
H
0.162202
9
H
0.162202
10
H
0.162202
11
H
0.162202
12
H
0.162202
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E2U
414.8481
0.0000
2
E2U
414.9038
0.0000
3
?A
617.8085
0.0000
4
?A
618.0878
0.0000
5
A2U
697.2910
90.0719
6
B2G
724.4962
0.0000
7
E1G
879.9992
0.0000
8
E1G
880.0181
0.0000
9
E2U
996.2019
0.0000
10
E2U
996.2523
0.0000
11
?B
1013.6642
0.0000
12
B2G
1033.5244
0.0000
13
?C
1045.1202
0.0000
14
?D
1083.1228
3.3986
15
?D
1083.2543
3.4028
16
?B
1178.1094
0.0004
17
?A
1209.3498
0.0000
18
?A
1209.6257
0.0000
19
?B
1362.6650
0.0001
20
?C
1382.4056
0.0000
21
?D
1541.5355
8.3746
22
?D
1541.7053
8.2830
23
?A
1697.6874
0.0000
24
?A
1697.7392
0.0000
25
?B
3197.4781
0.0015
26
?A
3206.9177
0.0000
27
?A
3206.9295
0.0000
28
?D
3221.3260
29.9169
29
?D
3221.3325
30.2899
30
?C
3230.9077
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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