WebMO Job Summary
562430: C7H14O trans (1S,3S)-3-methylcylcohexanol isomer 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-350.525363984 Hartree
ZPE
0.201245 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.315734 Hartree
Enthalpy
-350.314790 Hartree
Free Energy
-350.356315 Hartree
C
v
33.078 cal/mol-K
Entropy
87.396 cal/mol-K
Dipole Moment
2.0998 Debye
Server
batch (575499)
CPU time
13655.4 sec
Geometry Sequence Energies
Step
Energy
0
-350.519898024
1
-350.525208783
2
-350.525343058
3
-350.525360426
4
-350.525363303
5
-350.525363656
6
-350.525363785
7
-350.525363916
8
-350.525363984
9
-350.525363984
10
-350.525363984
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.90587
0.09692938973
b
1.71461
0.05719323333
c
1.29868
0.04331930192
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
130.7245
2.3960
2
A
148.8407
3.1909
3
A
232.3628
0.5105
4
A
249.8784
73.7216
5
A
267.1956
112.0527
6
A
306.2518
1.7589
7
A
364.5462
5.0533
8
A
374.8229
0.6111
9
A
438.7133
1.7334
10
A
483.5507
4.6381
11
A
497.4077
9.2053
12
A
685.9568
8.8686
13
A
761.6121
1.0953
14
A
814.0633
10.5491
15
A
857.5240
7.4081
16
A
863.4031
1.3957
17
A
878.4097
4.8894
18
A
947.9922
46.5299
19
A
968.9779
4.0803
20
A
982.9922
2.9051
21
A
996.1732
51.4696
22
A
1035.3508
25.1930
23
A
1066.8567
2.0410
24
A
1099.2609
7.9453
25
A
1121.0859
4.4357
26
A
1132.5348
16.5206
27
A
1160.6107
18.1284
28
A
1226.0152
19.4808
29
A
1236.4313
27.5740
30
A
1275.7097
21.3268
31
A
1291.4016
2.3964
32
A
1324.4365
8.0732
33
A
1342.5393
0.6154
34
A
1357.1844
10.8462
35
A
1375.2440
2.8102
36
A
1377.6900
5.1454
37
A
1391.1332
4.5181
38
A
1398.5929
8.3290
39
A
1407.1464
1.3362
40
A
1422.5571
14.4862
41
A
1470.6717
5.9428
42
A
1479.0311
3.8351
43
A
1482.6357
10.5336
44
A
1487.7900
11.9940
45
A
1489.8224
6.1443
46
A
1492.8626
7.0247
47
A
2983.4377
39.1421
48
A
2985.6734
46.9115
49
A
3000.5653
23.3794
50
A
3005.7530
3.4535
51
A
3008.5095
110.6407
52
A
3014.6845
101.3615
53
A
3017.5378
65.9464
54
A
3035.7138
63.1009
55
A
3038.8758
110.2322
56
A
3048.1827
29.8434
57
A
3053.6239
115.3381
58
A
3065.7514
115.5568
59
A
3071.9878
62.9926
60
A
3810.0980
44.7955
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.