WebMO Job Summary
124686: Benzene, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
6
Symmetry
D6H
Basis
6-311+G(2d,p)
RM062X Energy
-232.206188816 Hartree
ZPE
0.100996 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-232.100823 Hartree
Enthalpy
-232.099879 Hartree
Free Energy
-232.130290 Hartree
C
v
16.994 cal/mol-K
Entropy
64.005 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (127125)
CPU time
421.1 sec
Geometry Sequence Energies
Step
Energy
0
-232.191371405
1
-232.206159305
2
-232.206188816
3
-232.206188816
4
-232.206188816
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.74710
0.19170262115
b
5.74710
0.19170262115
c
2.87355
0.09585131058
Partial Charges
Atom
Symbol
Charge
1
C
-0.123042
2
C
-0.123042
3
C
-0.123042
4
C
-0.123042
5
C
-0.123042
6
C
-0.123042
7
H
0.123042
8
H
0.123042
9
H
0.123042
10
H
0.123042
11
H
0.123042
12
H
0.123042
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E2U
413.2057
0.0001
2
E2U
413.3268
0.0000
3
?A
621.3228
0.0000
4
?A
621.4971
0.0000
5
A2U
694.6823
120.1531
6
B2G
723.0592
0.0000
7
E1G
877.9397
0.0000
8
E1G
877.9637
0.0000
9
E2U
1001.3363
0.0000
10
E2U
1001.4196
0.0001
11
?B
1024.1594
0.0000
12
B2G
1027.4121
0.0000
13
?C
1034.5435
0.0000
14
?D
1073.3259
5.5984
15
?D
1073.4837
5.6505
16
?B
1169.0971
0.0006
17
?A
1203.4281
0.0000
18
?A
1203.6538
0.0000
19
?B
1335.6029
0.0001
20
?C
1385.9542
0.0000
21
?D
1529.0277
7.5713
22
?D
1529.1210
7.6237
23
?A
1672.9312
0.0000
24
?A
1672.9327
0.0000
25
?B
3175.7336
0.0026
26
?A
3184.9091
0.0000
27
?A
3184.9367
0.0000
28
?D
3198.9949
16.8248
29
?D
3198.9987
16.4588
30
?C
3208.1204
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE