WebMO Job Summary
359145: Cyclohexane (C6H12), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
Symmetry
D3D
Basis
6-31G(d)
RHF Energy
-234.207168771 Hartree
MP2 Energy
-234.99243125797 Hartree
ZPE
0.175016 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-234.811848 Hartree
Enthalpy
-234.810904 Hartree
Free Energy
-234.844400 Hartree
C
v
21.989 cal/mol-K
Entropy
70.498 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (368864)
CPU time
324.9 sec
Geometry Sequence Energies
Step
Energy
0
-234.204100703
1
-234.207142049
2
-234.207233956
3
-234.207168771
4
-234.207168771
5
-234.207168771
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.32745
0.14434819438
b
4.32745
0.14434819438
c
2.47524
0.08256511910
Partial Charges
Atom
Symbol
Charge
1
C
-0.309540
2
C
-0.309540
3
C
-0.309540
4
C
-0.309540
5
C
-0.309540
6
C
-0.309540
7
H
0.159830
8
H
0.149710
9
H
0.149710
10
H
0.159830
11
H
0.149710
12
H
0.159830
13
H
0.149710
14
H
0.159830
15
H
0.149710
16
H
0.159830
17
H
0.149710
18
H
0.159830
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
EU
243.2580
0.0139
2
EU
243.2580
0.0139
3
A1G
396.6800
0.0000
4
EG
435.5547
0.0000
5
EG
435.5547
0.0000
6
A2U
536.0899
0.5115
7
EG
819.0724
0.0000
8
EG
819.0724
0.0000
9
A1G
838.9254
0.0000
10
EU
903.3814
2.1202
11
EU
903.3814
2.1202
12
EU
946.3699
2.1115
13
EU
946.3699
2.1115
14
A2U
1070.5583
2.1767
15
EG
1078.3804
0.0000
16
EG
1078.3804
0.0000
17
A2G
1099.7311
0.0000
18
A1U
1150.1484
0.0000
19
A1U
1167.1684
0.0000
20
A1G
1225.3363
0.0000
21
EU
1324.1937
2.3863
22
EU
1324.1937
2.3863
23
EG
1332.6131
0.0000
24
EG
1332.6131
0.0000
25
A2G
1382.3368
0.0000
26
A1U
1423.4537
0.0000
27
EU
1426.0950
0.5010
28
EU
1426.0950
0.5010
29
EG
1429.4016
0.0000
30
EG
1429.4016
0.0000
31
EG
1544.4682
0.0000
32
EG
1544.4682
0.0000
33
EU
1551.0986
4.3073
34
EU
1551.0986
4.3073
35
A2U
1557.3156
16.0198
36
A1G
1572.0662
0.0000
37
EU
3081.9063
40.5591
38
EU
3081.9063
40.5591
39
EG
3083.6259
0.0000
40
EG
3083.6259
0.0000
41
A1G
3084.1531
0.0000
42
A2U
3084.1782
50.0418
43
EU
3134.9406
72.0894
44
EU
3134.9406
72.0894
45
A1G
3134.9884
0.0000
46
EG
3141.2511
0.0000
47
EG
3141.2511
0.0000
48
A2U
3148.9066
113.8499
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
In the race for quality, there is no finish line. -- David T. Kearns