WebMO Job Summary
199217: C7H12O (S)-2-methylcyclohexanone, 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
Method
B3LYP
Stoichiometry
C
7
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-349.314620528 Hartree
ZPE
0.178220 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-349.128464 Hartree
Enthalpy
-349.127520 Hartree
Free Energy
-349.168545 Hartree
C
v
30.499 cal/mol-K
Entropy
86.345 cal/mol-K
Dipole Moment
3.2406 Debye
Server
class (200280)
CPU time
5340.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-349.310401619
1
-349.314407887
2
-349.313909646
3
-349.314595190
4
-349.314614437
5
-349.314619681
6
-349.314620471
7
-349.314620528
8
-349.314620528
9
-349.314620528
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.86440
0.09554609943
b
1.99124
0.06642061689
c
1.28833
0.04297406308
Partial Charges
Atom
Symbol
Charge
1
C
-0.201992
2
C
-0.296803
3
C
-0.162249
4
C
-0.341632
5
C
0.393778
6
C
0.221480
7
C
-0.544137
8
H
0.135299
9
H
0.114153
10
H
0.138294
11
H
0.087280
12
O
-0.449465
13
H
0.123248
14
H
0.132118
15
H
0.111850
16
H
0.107522
17
H
0.104730
18
H
0.110429
19
H
0.110327
20
H
0.105770
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
84.6888
2.7869
2
A
149.8989
0.6045
3
A
196.7588
0.0867
4
A
279.2581
3.9783
5
A
305.6011
0.2231
6
A
323.9013
0.4266
7
A
393.9938
3.4168
8
A
428.7033
0.7702
9
A
501.5142
2.8857
10
A
573.2126
2.5990
11
A
664.5174
1.1982
12
A
723.5646
5.6171
13
A
827.0144
6.0317
14
A
839.2926
0.2214
15
A
866.1392
4.4952
16
A
903.4108
2.0703
17
A
942.7222
0.4506
18
A
976.7980
6.8573
19
A
999.2181
3.8030
20
A
1065.2218
5.9091
21
A
1075.5597
2.8035
22
A
1093.1795
6.1130
23
A
1134.6468
7.2822
24
A
1144.0425
12.4377
25
A
1165.1815
9.2150
26
A
1239.2583
13.5079
27
A
1264.9427
0.2574
28
A
1282.6610
0.4608
29
A
1316.9261
2.0032
30
A
1343.2225
5.0002
31
A
1345.2575
4.8419
32
A
1373.6021
2.7077
33
A
1379.8171
1.5185
34
A
1388.4070
4.2611
35
A
1417.3186
6.3677
36
A
1473.1996
8.4635
37
A
1488.2153
3.6050
38
A
1493.5553
1.4232
39
A
1494.1079
13.4446
40
A
1498.6802
8.4889
41
A
1507.6329
3.0427
42
A
1769.5017
207.9901
43
A
2972.6157
8.3030
44
A
3000.4677
10.5573
45
A
3005.9677
10.2873
46
A
3008.1320
28.1489
47
A
3017.0386
34.0954
48
A
3033.4945
27.6529
49
A
3050.2474
40.6244
50
A
3053.1133
47.3685
51
A
3059.5086
48.5883
52
A
3092.4839
17.3489
53
A
3094.3465
27.4661
54
A
3107.8726
19.3929
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI