WebMO Job Summary
562418: C7H14O 1-methylcyclohexanol, Optimize + Vib Freq - Gaussian
Raw Output
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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
-350.527782304 Hartree
ZPE
0.200820 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.318638 Hartree
Enthalpy
-350.317694 Hartree
Free Energy
-350.358783 Hartree
C
v
33.553 cal/mol-K
Entropy
86.479 cal/mol-K
Dipole Moment
2.0939 Debye
Server
batch (575487)
CPU time
24390.4 sec
Geometry Sequence Energies
Step
Energy
0
-350.350334605
1
-350.463449273
2
-350.516759027
3
-350.525356577
4
-350.526520667
5
-350.527195352
6
-350.527351633
7
-350.527413884
8
-350.527478940
9
-350.527571960
10
-350.527657467
11
-350.527724668
12
-350.527759065
13
-350.527762421
14
-350.527772469
15
-350.527780191
16
-350.527782304
17
-350.527782304
18
-350.527782304
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.09311
0.10317504385
b
1.72486
0.05753513652
c
1.49280
0.04979444813
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
138.2134
2.7932
2
A
203.9707
1.6844
3
A
247.6808
3.5139
4
A
260.3149
158.6288
5
A
290.5768
2.4062
6
A
305.3270
14.8520
7
A
348.5882
9.3865
8
A
422.7800
0.5188
9
A
428.8000
3.8647
10
A
475.7382
10.9779
11
A
493.2134
9.8999
12
A
571.2802
2.7712
13
A
715.6633
3.2723
14
A
777.3579
0.6286
15
A
833.0467
11.6945
16
A
859.6139
11.0603
17
A
877.0967
3.9967
18
A
905.3484
50.4086
19
A
939.5881
7.2370
20
A
970.6725
38.8472
21
A
984.6209
2.6893
22
A
1022.8701
3.6902
23
A
1049.1082
15.4654
24
A
1078.1377
0.1513
25
A
1106.0626
25.5663
26
A
1115.7040
26.3683
27
A
1157.5260
15.5608
28
A
1186.2029
44.7646
29
A
1208.1155
10.3903
30
A
1282.8431
23.4344
31
A
1283.9097
5.4352
32
A
1303.0432
7.1390
33
A
1344.6809
10.1938
34
A
1369.3654
3.1165
35
A
1370.8983
8.6023
36
A
1376.3539
1.4725
37
A
1378.9577
8.8585
38
A
1399.8879
21.4871
39
A
1408.5919
2.2964
40
A
1470.4665
1.4847
41
A
1478.7720
8.2106
42
A
1480.2733
7.6479
43
A
1482.3583
5.4692
44
A
1484.7231
9.7883
45
A
1489.5621
10.2064
46
A
1495.4783
2.1563
47
A
2993.7469
50.6445
48
A
3003.2107
42.5762
49
A
3014.2558
17.8245
50
A
3016.0892
30.6663
51
A
3018.1173
76.6040
52
A
3021.3027
58.3545
53
A
3036.1686
74.8550
54
A
3043.3706
88.9233
55
A
3048.2231
58.1738
56
A
3053.8386
38.1228
57
A
3060.1898
150.9346
58
A
3077.7084
61.3477
59
A
3091.2045
60.6045
60
A
3798.8095
34.0994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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