WebMO Job Summary
200916: Cyclohexane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
Symmetry
D3D
Basis
6-31G(d)
RB3LYP Energy
-235.880462531 Hartree
ZPE
0.171183 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.703579 Hartree
Enthalpy
-235.702635 Hartree
Free Energy
-235.736371 Hartree
C
v
22.665 cal/mol-K
Entropy
71.002 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (203305)
CPU time
80.5 sec
Geometry Sequence Energies
Step
Energy
0
-235.878011126
1
-235.880445869
2
-235.880461573
3
-235.880462531
4
-235.880462531
5
-235.880462531
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.28028
0.14277477254
b
4.28028
0.14277477254
c
2.44156
0.08144167523
Partial Charges
Atom
Symbol
Charge
1
C
-0.254223
2
C
-0.254223
3
C
-0.254223
4
C
-0.254223
5
C
-0.254223
6
C
-0.254223
7
H
0.128149
8
H
0.126074
9
H
0.126074
10
H
0.128149
11
H
0.126074
12
H
0.128149
13
H
0.126074
14
H
0.128149
15
H
0.126074
16
H
0.128149
17
H
0.126074
18
H
0.128149
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
EU
232.0148
0.0207
2
EU
232.0172
0.0207
3
A1G
380.5182
0.0000
4
EG
431.4647
0.0000
5
EG
431.4686
0.0000
6
A2U
524.8595
0.4973
7
EG
801.7871
0.0000
8
EG
801.7957
0.0000
9
A1G
808.8599
0.0000
10
EU
872.4313
1.0586
11
EU
872.4323
1.0584
12
EU
927.5908
2.0553
13
EU
927.5909
2.0550
14
EG
1042.7920
0.0000
15
EG
1042.7946
0.0000
16
A2U
1051.3883
1.5074
17
A2G
1081.1683
0.0000
18
A1U
1106.0009
0.0000
19
A1U
1139.6779
0.0000
20
A1G
1195.7772
0.0000
21
EU
1299.2151
3.0806
22
EU
1299.2167
3.0807
23
EG
1305.4260
0.0000
24
EG
1305.4285
0.0000
25
A2G
1363.9316
0.0000
26
A1U
1392.8870
0.0000
27
EG
1399.4602
0.0000
28
EG
1399.4625
0.0000
29
EU
1404.2267
3.1627
30
EU
1404.2278
3.1621
31
EG
1511.8343
0.0000
32
EG
1511.8352
0.0000
33
EU
1518.9623
2.6113
34
EU
1518.9630
2.6078
35
A2U
1522.9628
11.3119
36
A1G
1540.1623
0.0000
37
EU
3016.5607
30.2937
38
EU
3016.5622
30.2964
39
A1G
3019.2624
0.0000
40
EG
3022.0294
0.0000
41
EG
3022.0297
0.0000
42
A2U
3025.4258
68.8415
43
EU
3065.8099
121.5032
44
EU
3065.8102
121.4924
45
EG
3068.8897
0.0000
46
EG
3068.8906
0.0000
47
A1G
3069.3465
0.0000
48
A2U
3077.3767
156.1584
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE