WebMO Job Summary
562432: C7H14O trans 4-methycyclohexanol, 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
-350.527243193 Hartree
ZPE
0.201260 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.317594 Hartree
Enthalpy
-350.316650 Hartree
Free Energy
-350.358171 Hartree
C
v
33.152 cal/mol-K
Entropy
87.388 cal/mol-K
Dipole Moment
2.2132 Debye
Server
batch (575501)
CPU time
12829.1 sec
Geometry Sequence Energies
Step
Energy
0
-350.521808012
1
-350.527078978
2
-350.527200914
3
-350.527222401
4
-350.527234966
5
-350.527238912
6
-350.527242505
7
-350.527243193
8
-350.527243193
9
-350.527243193
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.19375
0.13988844242
b
1.32233
0.04410818100
c
1.07704
0.03592618731
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
110.2913
1.1919
2
A
215.5509
1.7540
3
A
237.3986
1.9365
4
A
255.0132
2.5174
5
A
265.7823
152.8882
6
A
285.2201
26.6194
7
A
352.7128
8.6925
8
A
377.4831
2.2488
9
A
423.7386
0.5906
10
A
471.6625
7.2678
11
A
487.6053
2.4528
12
A
595.3347
12.3227
13
A
770.6847
0.6479
14
A
795.0675
0.5142
15
A
846.5606
0.9267
16
A
893.3603
7.7316
17
A
935.4132
3.2264
18
A
952.8459
23.7850
19
A
978.6943
5.8897
20
A
1006.8214
36.0829
21
A
1013.7548
6.0368
22
A
1045.1892
108.1908
23
A
1072.5116
1.3330
24
A
1090.6749
4.8352
25
A
1099.0112
29.6387
26
A
1151.0779
19.9532
27
A
1175.8902
0.9156
28
A
1227.9883
17.1324
29
A
1254.0681
19.1234
30
A
1273.7153
0.2792
31
A
1292.1982
14.5809
32
A
1333.7238
1.2644
33
A
1337.0933
2.0322
34
A
1345.7448
2.3617
35
A
1351.9564
3.8039
36
A
1373.9521
1.4858
37
A
1385.3990
8.0530
38
A
1396.9922
15.6867
39
A
1407.0204
1.1913
40
A
1431.1300
6.1095
41
A
1479.1992
0.7900
42
A
1482.9532
8.0213
43
A
1487.3061
4.3427
44
A
1488.9285
24.0290
45
A
1490.1386
7.4947
46
A
1498.8155
0.4675
47
A
2969.1233
56.9200
48
A
2975.9080
3.6861
49
A
2993.2632
30.1833
50
A
2999.5549
82.2082
51
A
3005.1133
32.1319
52
A
3010.5612
161.0745
53
A
3011.4057
7.9201
54
A
3040.7271
133.0107
55
A
3044.4514
9.3919
56
A
3046.7850
98.3326
57
A
3055.0198
102.3524
58
A
3067.4850
99.6074
59
A
3073.6848
61.9817
60
A
3806.3151
44.1693
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE HURRIEDER I GO, THE BEHINDER I GET.