WebMO Job Summary
562426: C7H14O cis (1R,3S)-3-methylcylcohexanol 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
-350.52719981 Hartree
ZPE
0.201186 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.317601 Hartree
Enthalpy
-350.316657 Hartree
Free Energy
-350.358240 Hartree
C
v
33.197 cal/mol-K
Entropy
87.520 cal/mol-K
Dipole Moment
2.3162 Debye
Server
batch (575495)
CPU time
13263.7 sec
Geometry Sequence Energies
Step
Energy
0
-350.521861563
1
-350.527076306
2
-350.527183558
3
-350.527197221
4
-350.527199446
5
-350.527199657
6
-350.527199742
7
-350.527199796
8
-350.527199810
9
-350.527199810
10
-350.527199810
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.98404
0.09953686026
b
1.60088
0.05339960887
c
1.12148
0.03740854615
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
147.5946
1.7453
2
A
156.2853
2.9529
3
A
233.0781
1.9044
4
A
246.5505
79.8894
5
A
268.4315
100.1295
6
A
285.6224
2.4311
7
A
370.4179
6.6118
8
A
414.9774
4.6380
9
A
418.3454
1.1074
10
A
450.9852
1.5633
11
A
490.6614
9.8589
12
A
548.0990
7.1470
13
A
780.8181
0.7557
14
A
841.1484
3.4239
15
A
866.9781
1.2917
16
A
883.3130
11.7276
17
A
909.4189
5.4011
18
A
945.0521
15.9029
19
A
977.5613
2.6142
20
A
988.9240
3.5081
21
A
1014.1221
104.8713
22
A
1048.7809
31.3674
23
A
1080.7317
10.8165
24
A
1091.1252
0.7894
25
A
1107.2570
25.4065
26
A
1145.0857
21.2976
27
A
1171.8326
3.4563
28
A
1223.7261
5.4635
29
A
1257.5234
33.6802
30
A
1285.0797
3.4353
31
A
1289.5586
12.9031
32
A
1305.5238
0.9231
33
A
1338.4499
1.1475
34
A
1349.7049
5.3418
35
A
1370.3408
1.6496
36
A
1372.8735
3.3004
37
A
1384.3605
12.2351
38
A
1390.1927
19.3551
39
A
1405.3783
1.9875
40
A
1430.3050
8.1944
41
A
1478.5250
0.6267
42
A
1481.9933
4.5605
43
A
1486.0536
10.7849
44
A
1488.1362
11.1990
45
A
1489.9033
8.1682
46
A
1498.6204
6.6771
47
A
2969.6162
38.1977
48
A
2978.0144
25.3405
49
A
2992.5236
50.7708
50
A
2998.0449
55.1372
51
A
3004.7822
33.6031
52
A
3010.7101
69.8152
53
A
3012.1678
87.3085
54
A
3034.7174
81.5035
55
A
3041.4747
89.8721
56
A
3052.0531
82.1891
57
A
3056.9798
104.9881
58
A
3068.8569
94.9952
59
A
3074.6582
61.1250
60
A
3806.5487
41.5992
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.