WebMO Job Summary
557303: C7H14O trans (1R,2S)-methylcyclohexanol isomer 3, 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
-350.525968114 Hartree
ZPE
0.201147 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.316365 Hartree
Enthalpy
-350.315421 Hartree
Free Energy
-350.357094 Hartree
C
v
33.266 cal/mol-K
Entropy
87.708 cal/mol-K
Dipole Moment
2.2298 Debye
Server
batch (570366)
CPU time
15298.9 sec
Geometry Sequence Energies
Step
Energy
0
-350.523866401
1
-350.525631323
2
-350.525930120
3
-350.525951457
4
-350.525961172
5
-350.525964887
6
-350.525967910
7
-350.525968114
8
-350.525968114
9
-350.525968114
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.66512
0.08889883414
b
1.91752
0.06396158238
c
1.20773
0.04028553647
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
113.9316
0.5166
2
A
183.9300
0.5369
3
A
211.9717
13.3400
4
A
235.1389
179.0635
5
A
285.4592
5.5571
6
A
321.7983
0.9132
7
A
354.3986
1.6118
8
A
362.4117
6.5059
9
A
432.6232
1.8282
10
A
447.7301
1.8297
11
A
512.2416
10.6874
12
A
562.0278
8.1848
13
A
773.1103
3.3642
14
A
833.0529
3.9666
15
A
849.8138
3.7310
16
A
866.1165
2.9887
17
A
912.6194
12.2304
18
A
933.9680
19.2777
19
A
982.7748
4.7155
20
A
990.7456
3.3408
21
A
1021.5749
138.6821
22
A
1056.8146
8.8552
23
A
1074.5712
5.0845
24
A
1084.9599
1.3260
25
A
1102.3104
18.6969
26
A
1144.3212
20.1107
27
A
1173.6728
1.6710
28
A
1229.1418
0.1303
29
A
1246.5725
39.1190
30
A
1275.1433
1.7016
31
A
1290.3188
17.0578
32
A
1323.9393
2.8535
33
A
1338.8885
1.2409
34
A
1353.8614
4.6971
35
A
1366.7577
0.7128
36
A
1373.7184
3.0020
37
A
1376.0128
2.2921
38
A
1394.6766
9.6422
39
A
1408.0971
7.0567
40
A
1416.3507
6.8917
41
A
1480.3327
3.4757
42
A
1484.2387
8.8093
43
A
1486.7589
11.5436
44
A
1487.7108
8.4349
45
A
1497.7712
6.1668
46
A
1499.8082
11.1024
47
A
2961.7859
41.1876
48
A
2986.8030
9.4300
49
A
2996.5289
53.9245
50
A
3001.0746
41.3658
51
A
3004.9806
42.0341
52
A
3010.4116
101.1760
53
A
3013.7791
63.7496
54
A
3042.2339
89.9115
55
A
3046.5667
91.2600
56
A
3051.3654
85.6633
57
A
3056.1014
109.8458
58
A
3071.2078
74.3786
59
A
3076.9724
54.7623
60
A
3819.4427
47.0788
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912)