WebMO Job Summary
557304: C7H14O cis (1R,2S)-methylcyclohexanol isomer 2, 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
-350.524079286 Hartree
ZPE
0.201406 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.314323 Hartree
Enthalpy
-350.313379 Hartree
Free Energy
-350.354731 Hartree
C
v
33.062 cal/mol-K
Entropy
87.033 cal/mol-K
Dipole Moment
2.1208 Debye
Server
batch (570367)
CPU time
15188.8 sec
Geometry Sequence Energies
Step
Energy
0
-350.522168338
1
-350.523812685
2
-350.524072096
3
-350.524078314
4
-350.524078963
5
-350.524079145
6
-350.524079273
7
-350.524079286
8
-350.524079286
9
-350.524079286
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.72930
0.09103964850
b
1.92509
0.06421409040
c
1.38463
0.04618628531
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
128.9193
1.1341
2
A
174.7116
2.4768
3
A
232.6462
21.2312
4
A
252.9551
73.7587
5
A
276.4636
91.1595
6
A
304.3876
12.4573
7
A
320.5145
2.6139
8
A
395.6856
6.3708
9
A
414.0234
0.5280
10
A
490.4312
8.0333
11
A
562.4624
3.2475
12
A
648.3858
7.1437
13
A
754.0159
1.8693
14
A
813.4729
2.9280
15
A
841.8203
4.7141
16
A
860.0674
1.5799
17
A
898.3936
19.2100
18
A
944.9361
26.7943
19
A
971.9221
9.8453
20
A
974.1390
88.3606
21
A
1004.3567
15.5056
22
A
1034.5357
3.1609
23
A
1077.7861
11.9712
24
A
1097.0513
1.9001
25
A
1101.9669
3.9542
26
A
1133.4060
4.1364
27
A
1163.7904
17.5350
28
A
1232.0029
0.4264
29
A
1239.7879
59.9908
30
A
1273.3575
7.0718
31
A
1286.8186
9.4497
32
A
1336.3083
3.4984
33
A
1349.0047
3.0331
34
A
1351.2510
14.2395
35
A
1371.6704
0.6674
36
A
1374.5742
1.3920
37
A
1383.9972
2.2625
38
A
1397.1909
8.2485
39
A
1410.7245
5.4986
40
A
1419.1643
5.9796
41
A
1472.8871
6.0471
42
A
1479.5592
8.9281
43
A
1482.9422
8.1829
44
A
1487.9929
11.0563
45
A
1493.3071
4.3371
46
A
1502.2113
9.1023
47
A
2979.2513
57.6339
48
A
2989.3947
53.7939
49
A
2995.2457
48.2776
50
A
3008.7572
29.6450
51
A
3013.7442
86.0425
52
A
3017.7650
45.5150
53
A
3019.9064
70.5493
54
A
3041.5434
83.8826
55
A
3045.1713
76.3182
56
A
3051.3118
72.9060
57
A
3059.9731
107.8149
58
A
3067.8022
87.3540
59
A
3077.7800
54.5660
60
A
3821.1791
48.1778
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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