WebMO Job Summary
562431: C7H14O cis 4-methylcyclohexanol isomer 1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.525495976 Hartree
ZPE
0.201329 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.315821 Hartree
Enthalpy
-350.314877 Hartree
Free Energy
-350.356306 Hartree
C
v
33.037 cal/mol-K
Entropy
87.194 cal/mol-K
Dipole Moment
2.2078 Debye
Server
batch (575500)
CPU time
12919.6 sec
Geometry Sequence Energies
Step
Energy
0
-350.520033411
1
-350.525311242
2
-350.525453488
3
-350.525479112
4
-350.525488678
5
-350.525492614
6
-350.525494557
7
-350.525495976
8
-350.525495976
9
-350.525495976
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.34313
0.11151481336
b
1.52100
0.05073509888
c
1.29786
0.04329194966
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
112.2179
1.8352
2
A
194.5669
1.5445
3
A
231.8386
1.6774
4
A
233.8073
0.0663
5
A
274.3995
189.3041
6
A
305.5984
0.3085
7
A
370.7793
2.7778
8
A
397.3530
6.3193
9
A
425.4796
1.8359
10
A
480.8933
4.6889
11
A
495.7526
6.0400
12
A
685.3281
4.9631
13
A
779.8598
0.2325
14
A
785.5167
3.4027
15
A
819.3167
1.2863
16
A
873.2206
4.5593
17
A
928.2245
52.2026
18
A
944.0003
4.7553
19
A
965.7096
2.7247
20
A
979.1988
8.3766
21
A
990.2110
69.5103
22
A
1034.4100
29.4392
23
A
1077.4005
3.4194
24
A
1096.7589
2.6638
25
A
1116.1749
3.3691
26
A
1136.2630
13.7181
27
A
1160.4134
16.4680
28
A
1224.2310
3.4397
29
A
1246.0695
53.4499
30
A
1265.1419
12.8976
31
A
1290.6076
0.8637
32
A
1334.1291
2.9100
33
A
1337.6742
3.4270
34
A
1361.3990
11.8115
35
A
1374.9118
0.6572
36
A
1381.0018
0.4139
37
A
1391.9053
4.9268
38
A
1397.2776
8.7507
39
A
1406.0581
7.4773
40
A
1425.1222
8.9548
41
A
1470.6121
7.4051
42
A
1479.2933
7.4113
43
A
1481.2131
10.3691
44
A
1487.3685
11.5458
45
A
1489.1814
6.9916
46
A
1491.5472
2.3097
47
A
2969.0218
33.1952
48
A
2987.2838
54.2002
49
A
3006.1189
23.8898
50
A
3007.3077
28.0041
51
A
3008.2471
102.5134
52
A
3013.2489
122.1905
53
A
3021.6579
43.3111
54
A
3036.2932
95.8801
55
A
3043.0880
39.6755
56
A
3046.7726
93.9378
57
A
3057.2154
81.4069
58
A
3065.9402
115.1375
59
A
3071.2872
63.5549
60
A
3810.5083
44.8488
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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