WebMO Job Summary

199218: C7H12O (R)-2-methylcyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H12O
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
Cv 30.499 cal/mol-K
Entropy 86.345 cal/mol-K
Dipole Moment 3.2406 Debye
Server class (200281)
CPU time 5368.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -349.310397230  
1 -349.314407710  
2 -349.313908941  
3 -349.314595202  
4 -349.314614512  
5 -349.314619669  
6 -349.314620469  
7 -349.314620528  
8 -349.314620528  
9 -349.314620528  
Animation speed  
Loop  

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 -0.162249  
2 C -0.296803  
3 C -0.201991  
4 C 0.221481  
5 C 0.393777  
6 C -0.341632  
7 H 0.132118  
8 H 0.123248  
9 O -0.449465  
10 H 0.087280  
11 C -0.544137  
12 H 0.114153  
13 H 0.135299  
14 H 0.138294  
15 H 0.110327  
16 H 0.105770  
17 H 0.104730  
18 H 0.110429  
19 H 0.111850  
20 H 0.107522  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 84.6886 2.7869
2 A 149.8982 0.6045
3 A 196.7578 0.0867
4 A 279.2582 3.9783
5 A 305.6003 0.2231
6 A 323.9012 0.4266
7 A 393.9936 3.4168
8 A 428.7032 0.7702
9 A 501.5138 2.8857
10 A 573.2124 2.5990
11 A 664.5174 1.1982
12 A 723.5646 5.6171
13 A 827.0139 6.0317
14 A 839.2922 0.2214
15 A 866.1391 4.4952
16 A 903.4102 2.0703
17 A 942.7223 0.4506
18 A 976.7978 6.8572
19 A 999.2182 3.8031
20 A 1065.2218 5.9093
21 A 1075.5594 2.8032
22 A 1093.1794 6.1131
23 A 1134.6467 7.2818
24 A 1144.0423 12.4378
25 A 1165.1811 9.2152
26 A 1239.2581 13.5079
27 A 1264.9425 0.2574
28 A 1282.6611 0.4608
29 A 1316.9255 2.0031
30 A 1343.2231 5.0004
31 A 1345.2572 4.8417
32 A 1373.6020 2.7073
33 A 1379.8169 1.5189
34 A 1388.4065 4.2612
35 A 1417.3190 6.3676
36 A 1473.1999 8.4635
37 A 1488.2154 3.6048
38 A 1493.5552 1.4238
39 A 1494.1079 13.4441
40 A 1498.6801 8.4890
41 A 1507.6327 3.0427
42 A 1769.5018 207.9900
43 A 2972.6187 8.3024
44 A 3000.4688 10.5562
45 A 3005.9670 10.2869
46 A 3008.1331 28.1495
47 A 3017.0388 34.0972
48 A 3033.4944 27.6532
49 A 3050.2493 40.6243
50 A 3053.1149 47.3681
51 A 3059.5096 48.5879
52 A 3092.4836 17.3462
53 A 3094.3457 27.4688
54 A 3107.8723 19.3931
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER