WebMO Job Summary

199226: C8H14O (R,R)-2,6-dimethylcyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -388.637741222 Hartree
ZPE 0.206236 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -388.422097 Hartree
Enthalpy -388.421152 Hartree
Free Energy -388.465395 Hartree
Cv 36.100 cal/mol-K
Entropy 93.116 cal/mol-K
Dipole Moment 3.1442 Debye
Server class (200289)
CPU time 6430.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -388.632652320  
1 -388.637420384  
2 -388.637255818  
3 -388.637631715  
4 -388.637711161  
5 -388.637737837  
6 -388.637741064  
7 -388.637741222  
8 -388.637741222  
9 -388.637741222  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.06914 0.06901908119
b 1.56336 0.05214807639
c 1.10037 0.03670439234

Partial Charges

Atom Symbol Charge
1 C -0.249218  
2 C -0.259873  
3 C -0.239926  
4 C 0.293801  
5 C 0.232742  
6 C 0.081240  
7 H 0.099562  
8 C -0.461803  
9 H 0.124938  
10 H 0.119766  
11 H 0.140057  
12 O -0.448991  
13 H 0.088303  
14 C -0.557914  
15 H 0.136300  
16 H 0.139501  
17 H 0.113689  
18 H 0.109621  
19 H 0.107076  
20 H 0.105973  
21 H 0.110377  
22 H 0.112561  
23 H 0.102216  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 72.7714 2.9225
2 A 124.3572 0.1653
3 A 193.6982 0.3734
4 A 210.5089 0.0302
5 A 219.0548 0.5451
6 A 262.3155 0.6512
7 A 293.6450 2.4326
8 A 337.5365 0.2527
9 A 367.4716 0.2553
10 A 398.4860 5.8644
11 A 469.5810 1.3973
12 A 533.2013 3.2208
13 A 627.7113 1.0252
14 A 669.1429 0.2634
15 A 741.9169 2.8652
16 A 828.0776 0.6905
17 A 848.6286 1.0449
18 A 867.3677 11.7413
19 A 903.1367 1.7441
20 A 953.6984 7.7943
21 A 971.4734 12.3824
22 A 989.6318 4.5146
23 A 1007.2127 7.6946
24 A 1046.9786 5.2905
25 A 1087.1069 0.9029
26 A 1095.7171 3.6267
27 A 1131.5626 0.3131
28 A 1143.5509 13.4163
29 A 1164.5977 1.7931
30 A 1210.6748 5.7855
31 A 1242.9783 10.0587
32 A 1280.8671 3.4646
33 A 1312.0772 0.5778
34 A 1338.4355 0.6991
35 A 1346.0790 4.5161
36 A 1348.9218 1.2134
37 A 1373.1990 2.6328
38 A 1384.9819 4.1281
39 A 1390.1213 1.3489
40 A 1410.6031 5.0345
41 A 1417.3891 6.6181
42 A 1487.5919 4.1481
43 A 1489.3345 1.3415
44 A 1494.2643 8.7428
45 A 1498.2516 4.4477
46 A 1499.9748 11.3160
47 A 1506.3804 5.7060
48 A 1508.7056 7.9269
49 A 1763.0335 200.6445
50 A 2980.6722 7.1945
51 A 3004.7151 27.0417
52 A 3009.0731 24.0310
53 A 3015.7371 15.2938
54 A 3028.9187 23.2036
55 A 3033.2639 29.2965
56 A 3044.8664 41.4316
57 A 3049.4605 51.5421
58 A 3052.2397 1.7052
59 A 3057.1607 58.7224
60 A 3088.2623 23.1796
61 A 3092.0406 22.8068
62 A 3098.1220 35.7603
63 A 3108.6951 18.9451
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney