WebMO Job Summary

198901: C7H14O 1-methyl-1-cyclohexanol conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -350.521828664 Hartree
ZPE 0.201370 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -350.312204 Hartree
Enthalpy -350.311260 Hartree
Free Energy -350.352196 Hartree
Cv 33.403 cal/mol-K
Entropy 86.156 cal/mol-K
Dipole Moment 1.6652 Debye
Server class (199942)
CPU time 6215.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -350.516204555  
1 -350.521668745  
2 -350.521800808  
3 -350.521822664  
4 -350.521826272  
5 -350.521827297  
6 -350.521828115  
7 -350.521828502  
8 -350.521828664  
9 -350.521828664  
10 -350.521828664  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.04468 0.10155959294
b 1.69937 0.05668488165
c 1.48652 0.04958496988

Partial Charges

Atom Symbol Charge
1 C -0.211246  
2 C -0.223894  
3 C -0.204339  
4 C -0.134135  
5 C 0.300189  
6 C -0.266164  
7 H 0.090933  
8 H 0.126039  
9 C -0.485879  
10 H 0.139633  
11 H 0.118255  
12 H 0.118048  
13 O -0.450623  
14 H 0.241370  
15 H 0.122551  
16 H 0.104292  
17 H 0.102104  
18 H 0.103760  
19 H 0.102567  
20 H 0.101356  
21 H 0.102295  
22 H 0.102888  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 149.9758 0.9201
2 A 205.8726 1.0081
3 A 234.0398 2.8107
4 A 265.4029 92.6695
5 A 311.3178 1.0919
6 A 321.4483 8.5872
7 A 360.1652 2.5519
8 A 430.7850 5.0364
9 A 447.0125 5.3237
10 A 460.8944 0.6470
11 A 471.8493 4.3648
12 A 561.9928 3.2085
13 A 711.1487 0.7705
14 A 791.6992 1.0830
15 A 830.1809 0.4472
16 A 861.8565 3.7157
17 A 891.8375 5.4856
18 A 918.5725 30.9400
19 A 948.7527 0.1078
20 A 982.3540 4.8882
21 A 984.0217 11.0680
22 A 1001.3553 1.0171
23 A 1046.4894 0.2761
24 A 1080.2783 2.1863
25 A 1093.3221 17.9865
26 A 1131.7347 78.9241
27 A 1170.2102 2.1699
28 A 1184.2370 1.2797
29 A 1208.8002 9.7964
30 A 1286.4544 3.6859
31 A 1289.2465 5.3439
32 A 1309.8935 4.9863
33 A 1349.3294 4.3065
34 A 1359.1712 13.8575
35 A 1373.2641 6.3402
36 A 1377.0173 1.8164
37 A 1380.2211 0.7918
38 A 1399.6622 10.8385
39 A 1411.0026 11.4973
40 A 1482.8244 0.3294
41 A 1484.8260 0.2017
42 A 1490.5612 10.9460
43 A 1490.7436 6.2151
44 A 1505.2697 0.5918
45 A 1507.2090 14.1550
46 A 1512.6567 1.4583
47 A 2999.9954 20.9330
48 A 3003.3548 26.4556
49 A 3011.2768 23.2325
50 A 3012.2284 15.6942
51 A 3019.8755 31.5369
52 A 3024.8145 17.7494
53 A 3041.4496 40.7396
54 A 3047.9369 56.0083
55 A 3050.4415 33.5691
56 A 3055.7765 48.8177
57 A 3064.4899 67.4954
58 A 3081.4976 36.0888
59 A 3103.8812 25.6531
60 A 3807.4049 12.9139
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.