WebMO Job Summary
199224: C8H14O 2,2-dimethylcyclohexanone, 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
8
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-388.636754509 Hartree
ZPE
0.205915 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-388.421544 Hartree
Enthalpy
-388.420600 Hartree
Free Energy
-388.464307 Hartree
C
v
36.455 cal/mol-K
Entropy
91.990 cal/mol-K
Dipole Moment
3.1511 Debye
Server
class (200287)
CPU time
8056.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-388.631951739
1
-388.636594419
2
-388.635971132
3
-388.636738669
4
-388.636751011
5
-388.636753151
6
-388.636754205
7
-388.636754509
8
-388.636754509
9
-388.636754509
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.12263
0.07080331554
b
1.60728
0.05361308989
c
1.20594
0.04022582850
Partial Charges
Atom
Symbol
Charge
1
C
-0.167634
2
C
-0.311452
3
C
-0.229468
4
C
0.472676
5
C
0.275724
6
C
-0.316362
7
H
0.133232
8
H
0.124589
9
O
-0.452104
10
C
-0.498392
11
H
0.126123
12
H
0.137763
13
H
0.116744
14
C
-0.457831
15
H
0.119511
16
H
0.133785
17
H
0.146014
18
H
0.107418
19
H
0.103272
20
H
0.105996
21
H
0.110273
22
H
0.111068
23
H
0.109054
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
76.4261
3.1656
2
A
146.6395
0.3705
3
A
210.2229
0.1612
4
A
224.9136
0.3012
5
A
251.0831
0.4863
6
A
298.2891
0.1477
7
A
311.6561
2.8636
8
A
351.8193
0.2261
9
A
364.6172
1.1132
10
A
435.2630
1.3857
11
A
444.3947
2.1827
12
A
513.8503
4.1989
13
A
551.7624
1.7237
14
A
645.5583
1.7166
15
A
699.1887
3.0283
16
A
799.9082
2.3134
17
A
829.5129
4.5701
18
A
855.2488
3.7809
19
A
912.1490
2.7978
20
A
919.0159
0.6223
21
A
946.5456
1.7183
22
A
971.7391
6.6560
23
A
988.1904
9.2220
24
A
1021.4603
1.2019
25
A
1053.0114
1.6030
26
A
1074.2198
0.3478
27
A
1117.9480
26.2638
28
A
1140.2936
11.9593
29
A
1168.9531
7.0119
30
A
1209.3425
1.1993
31
A
1227.9239
2.7778
32
A
1269.1199
4.3629
33
A
1282.6909
1.7573
34
A
1316.1571
7.6398
35
A
1342.6690
5.0049
36
A
1370.9653
2.6772
37
A
1377.6511
0.3721
38
A
1381.4392
0.4074
39
A
1401.0794
5.8052
40
A
1423.6537
10.1175
41
A
1471.5588
10.6894
42
A
1480.3241
1.1063
43
A
1487.9424
1.5400
44
A
1492.5156
3.4524
45
A
1496.7199
11.3946
46
A
1503.5089
6.8274
47
A
1507.6913
4.8019
48
A
1515.4127
11.5623
49
A
1762.9270
205.2182
50
A
3003.8939
22.3505
51
A
3008.4173
8.5442
52
A
3016.1564
13.5012
53
A
3017.7866
18.1733
54
A
3026.3496
24.9526
55
A
3031.4503
25.4647
56
A
3041.4775
43.9867
57
A
3052.7055
48.1179
58
A
3059.8378
50.3230
59
A
3085.2831
14.5336
60
A
3091.4376
21.1180
61
A
3092.9029
29.5850
62
A
3103.4172
26.5012
63
A
3109.9120
22.4535
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck