WebMO Job Summary
557167: C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene opening, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ
Stoichiometry
C
8
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-311.975189129 Hartree
ZPE
0.175718 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.791171 Hartree
Enthalpy
-311.790227 Hartree
Free Energy
-311.832198 Hartree
C
v
31.380 cal/mol-K
Entropy
88.335 cal/mol-K
Dipole Moment
0.5809 Debye
Server
batch (570230)
CPU time
3260.1 sec
Geometry Sequence Energies
Step
Energy
0
-311.975405976
1
-311.975102727
2
-311.975187039
3
-311.975189040
4
-311.975189129
5
-311.975189129
6
-311.975189129
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.45061
0.08174355073
b
1.89926
0.06335249434
c
1.28570
0.04288633572
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-518.8292
1.8328
2
A
72.2434
0.0268
3
A
109.8950
0.2264
4
A
202.1926
1.4469
5
A
236.6433
0.5650
6
A
273.1148
0.4802
7
A
333.6281
0.5238
8
A
379.5096
2.7544
9
A
410.9921
2.6709
10
A
421.6701
1.3838
11
A
554.6547
3.8460
12
A
619.2348
2.8169
13
A
734.2470
28.0890
14
A
793.1437
9.1281
15
A
826.3875
13.7191
16
A
838.2997
7.5803
17
A
880.1396
1.1630
18
A
903.6409
5.7028
19
A
976.6203
3.5897
20
A
979.9493
11.0376
21
A
995.4837
12.1329
22
A
1023.6515
10.4921
23
A
1048.8795
12.0030
24
A
1077.2964
6.3565
25
A
1099.5589
1.2871
26
A
1134.0698
9.9813
27
A
1150.7659
4.5342
28
A
1214.1602
3.8393
29
A
1254.9927
1.5458
30
A
1287.5673
4.9519
31
A
1348.4109
2.5188
32
A
1415.2020
1.9869
33
A
1431.4508
2.8582
34
A
1436.0391
3.4677
35
A
1483.9218
1.6073
36
A
1506.5987
16.7866
37
A
1517.5511
3.0984
38
A
1520.4595
3.9024
39
A
1531.5426
7.0935
40
A
1540.2773
2.8738
41
A
1564.4648
1.0582
42
A
1633.0614
7.6417
43
A
3021.4942
43.8886
44
A
3026.8740
44.5467
45
A
3077.9011
25.5722
46
A
3087.7210
18.6448
47
A
3096.1532
11.5895
48
A
3096.9696
22.9221
49
A
3115.5439
27.6210
50
A
3121.4299
21.5775
51
A
3133.0163
32.7455
52
A
3147.0045
21.1595
53
A
3166.9798
44.3472
54
A
3278.6004
2.6514
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KINETICS FACT --------- = ------- MECHANISM FICTION