WebMO Job Summary
198902: C7H14O 1-methyl-1-cyclohexanol conformer 1, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.523309493 Hartree
ZPE
0.201241 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-350.313777 Hartree
Enthalpy
-350.312833 Hartree
Free Energy
-350.353844 Hartree
C
v
33.441 cal/mol-K
Entropy
86.316 cal/mol-K
Dipole Moment
1.4466 Debye
Server
class (199944)
CPU time
2873.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-350.523309493
1
-350.523309493
2
-350.523309493
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.09955
0.10338985913
b
1.73036
0.05771859678
c
1.49604
0.04990252290
Partial Charges
Atom
Symbol
Charge
1
C
-0.309165
2
C
-0.099645
3
C
-0.271381
4
C
-0.375015
5
C
0.466688
6
C
-0.213463
7
H
0.111205
8
H
0.105158
9
O
-0.464510
10
H
0.246273
11
C
-0.413232
12
H
0.113078
13
H
0.135047
14
H
0.128669
15
H
0.109571
16
H
0.099553
17
H
0.114052
18
H
0.100807
19
H
0.093574
20
H
0.098489
21
H
0.124292
22
H
0.099956
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
142.4544
2.4376
2
A
206.0864
0.7412
3
A
245.4021
1.6208
4
A
268.9788
98.1711
5
A
290.0208
2.6303
6
A
307.2297
6.2550
7
A
349.2517
4.7679
8
A
420.9942
0.3308
9
A
428.3656
2.2208
10
A
476.8665
6.7070
11
A
494.3857
5.3326
12
A
572.5152
1.9164
13
A
717.7327
1.1868
14
A
778.6707
0.3201
15
A
835.4926
4.1132
16
A
862.9568
4.8989
17
A
877.8075
2.0469
18
A
911.5923
23.5021
19
A
942.7920
3.6589
20
A
977.3045
19.0051
21
A
984.6685
2.6568
22
A
1024.7633
2.3370
23
A
1053.3970
9.8982
24
A
1080.5876
0.0106
25
A
1104.6487
21.4458
26
A
1117.3231
12.5685
27
A
1161.9337
10.1887
28
A
1194.4948
24.3110
29
A
1211.0271
7.5464
30
A
1286.1435
14.6967
31
A
1292.3752
4.7621
32
A
1308.8718
4.6809
33
A
1344.7887
7.0157
34
A
1369.5317
7.3220
35
A
1374.4790
2.1635
36
A
1380.4630
0.1994
37
A
1386.4362
3.4716
38
A
1401.8374
15.5873
39
A
1411.6701
2.8704
40
A
1474.6328
0.7770
41
A
1484.1461
2.9816
42
A
1486.9004
6.6940
43
A
1492.2030
1.2630
44
A
1494.9593
9.9177
45
A
1497.4204
8.5094
46
A
1505.2507
2.1447
47
A
2991.5513
30.1104
48
A
2996.9236
26.9297
49
A
3012.6952
10.0951
50
A
3017.4013
42.3821
51
A
3020.3631
23.1298
52
A
3023.9591
22.0475
53
A
3030.9761
54.2962
54
A
3045.5928
59.0592
55
A
3054.9536
34.6127
56
A
3058.3620
17.6287
57
A
3067.5874
52.2281
58
A
3075.3845
51.1797
59
A
3096.3886
30.8195
60
A
3810.4060
14.8763
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.