WebMO Job Summary
557157: C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene, 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
8
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-312.045718008 Hartree
ZPE
0.179412 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.858455 Hartree
Enthalpy
-311.857511 Hartree
Free Energy
-311.897904 Hartree
C
v
30.945 cal/mol-K
Entropy
85.014 cal/mol-K
Dipole Moment
0.3063 Debye
Server
batch (570220)
CPU time
2517.3 sec
Geometry Sequence Energies
Step
Energy
0
-312.030893595
1
-312.044527052
2
-312.045555308
3
-312.045699912
4
-312.045714531
5
-312.045717493
6
-312.045718008
7
-312.045718008
8
-312.045718008
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.88891
0.09636366503
b
2.07037
0.06906010958
c
1.45720
0.04860695995
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
113.1213
0.1370
2
A
196.3275
0.1190
3
A
239.9749
0.0459
4
A
252.0455
0.0196
5
A
297.9346
0.0108
6
A
326.5413
0.1518
7
A
391.2114
0.9563
8
A
460.4079
4.2847
9
A
494.9876
3.8561
10
A
580.2878
2.4030
11
A
644.0538
2.3034
12
A
707.5515
35.6331
13
A
751.5990
11.6184
14
A
795.9452
1.8938
15
A
842.6652
0.6677
16
A
928.4025
3.9670
17
A
939.0668
2.1293
18
A
973.0518
0.5058
19
A
982.2303
1.2211
20
A
988.6405
1.1708
21
A
1003.2896
3.2161
22
A
1034.2317
2.2967
23
A
1101.0927
4.5148
24
A
1108.0831
2.2192
25
A
1138.9894
0.7194
26
A
1164.3374
0.8426
27
A
1212.3251
1.2898
28
A
1225.9010
1.7826
29
A
1324.1588
1.8095
30
A
1332.5393
3.1110
31
A
1354.4190
1.0481
32
A
1375.3128
2.8053
33
A
1410.2982
2.0289
34
A
1428.9147
3.8059
35
A
1436.9888
1.9403
36
A
1460.0628
0.8582
37
A
1522.4333
3.2362
38
A
1525.8727
6.3609
39
A
1530.2001
5.8046
40
A
1541.5683
0.3275
41
A
1653.1948
1.2024
42
A
1719.9671
0.7413
43
A
2952.5933
30.2196
44
A
3029.8588
30.4707
45
A
3044.8565
26.4721
46
A
3050.2884
29.6968
47
A
3107.0107
32.4143
48
A
3112.0808
26.9612
49
A
3118.5677
31.0892
50
A
3125.9029
26.8278
51
A
3160.3806
4.5165
52
A
3165.3319
3.5411
53
A
3181.9088
53.0894
54
A
3193.6763
31.8566
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz