WebMO Job Summary
182: C6H6, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
6
Symmetry
D6H
Basis
6-31G(d)
RB3LYP Energy
-232.2486473 Hartree
ZPE
0.100706 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-232.143554 Hartree
Enthalpy
-232.142610 Hartree
Free Energy
-232.173057 Hartree
C
v
17.134 cal/mol-K
Entropy
64.080 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (358)
CPU time
22.7 sec
Geometry Sequence Energies
Step
Energy
0
-232.248191076
1
-232.248647300
2
-232.248647300
3
-232.248647300
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.68350
0.18958115351
b
5.68350
0.18958115351
c
2.84175
0.09479057675
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E2U
415.6227
0.0000
2
E2U
415.6238
0.0000
3
?A
621.7676
0.0000
4
?A
621.7676
0.0000
5
A2U
694.1992
77.6206
6
B2G
717.9877
0.0000
7
E1G
864.2980
0.0000
8
E1G
864.3001
0.0000
9
E2U
968.8771
0.0000
10
E2U
968.8783
0.0000
11
B2G
1010.4953
0.0000
12
?B
1019.3185
0.0000
13
?C
1019.7705
0.0000
14
?D
1068.2604
3.2585
15
?D
1068.2614
3.2580
16
?C
1185.0806
0.0000
17
?A
1207.2747
0.0000
18
?A
1207.2749
0.0000
19
?C
1354.2074
0.0000
20
?B
1386.8079
0.0000
21
?D
1530.5432
6.5494
22
?D
1530.5435
6.5513
23
?A
1654.3336
0.0000
24
?A
1654.3337
0.0000
25
?C
3174.8634
0.0000
26
?A
3184.4874
0.0000
27
?A
3184.4874
0.0000
28
?D
3200.2348
51.8344
29
?D
3200.2362
51.8276
30
?B
3210.8718
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS