WebMO Job Summary

199225: C8H14O (R,S)-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 CS
Basis 6-311+G(2d,p)
RB3LYP Energy -388.640861103 Hartree
ZPE 0.206002 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -388.425442 Hartree
Enthalpy -388.424497 Hartree
Free Energy -388.468728 Hartree
Cv 36.168 cal/mol-K
Entropy 93.090 cal/mol-K
Dipole Moment 3.0580 Debye
Server class (200288)
CPU time 4734.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -388.635882665  
1 -388.640597906  
2 -388.640259527  
3 -388.640801875  
4 -388.640849592  
5 -388.640860450  
6 -388.640861103  
7 -388.640861103  
8 -388.640861103  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.14049 0.07139906101
b 1.57202 0.05243694289
c 0.98267 0.03277834294

Partial Charges

Atom Symbol Charge
1 C -0.227468  
2 C -0.341052  
3 C -0.227468  
4 C 0.228909  
5 C 0.303201  
6 C 0.228909  
7 C -0.551345  
8 H 0.136984  
9 H 0.114186  
10 H 0.137066  
11 H 0.085237  
12 O -0.462234  
13 H 0.085237  
14 C -0.551345  
15 H 0.136984  
16 H 0.137066  
17 H 0.114186  
18 H 0.109993  
19 H 0.106448  
20 H 0.107091  
21 H 0.112976  
22 H 0.109993  
23 H 0.106448  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 76.8744 2.3555
2 A" 127.1761 0.0218
3 A' 192.6666 0.1880
4 A" 200.8635 0.0376
5 A' 236.8475 0.6346
6 A' 275.6088 0.3220
7 A' 308.1412 0.1931
8 A" 316.5885 7.4254
9 A" 365.4910 0.6466
10 A" 403.1699 3.4695
11 A' 417.6401 0.7284
12 A' 537.4387 0.2016
13 A" 591.6590 1.2789
14 A' 675.9915 1.2019
15 A' 759.8168 4.2600
16 A' 837.0486 0.1019
17 A" 852.3470 0.2744
18 A" 865.9756 10.3280
19 A' 907.8804 0.1521
20 A' 959.5726 9.2434
21 A" 982.3415 18.9966
22 A' 989.3042 2.2047
23 A" 1007.3765 6.3755
24 A" 1059.5188 1.4738
25 A" 1081.6977 3.9016
26 A' 1122.8361 1.0341
27 A" 1141.5672 3.7704
28 A' 1142.5567 2.1836
29 A" 1146.5191 27.4798
30 A' 1175.8431 0.0821
31 A" 1247.3732 2.4438
32 A' 1270.5791 0.0040
33 A" 1316.9175 1.0728
34 A' 1324.5528 0.2291
35 A" 1344.3973 3.4556
36 A' 1348.1002 6.6516
37 A" 1377.6705 0.4960
38 A' 1385.2647 0.1097
39 A" 1390.3096 5.9462
40 A" 1417.2566 6.5735
41 A' 1417.5127 6.1856
42 A" 1487.3135 1.1722
43 A' 1488.4757 6.4310
44 A" 1492.9862 0.0052
45 A' 1493.6365 16.4980
46 A' 1497.9742 3.0594
47 A" 1498.6567 12.1560
48 A' 1506.3748 4.9869
49 A' 1766.6119 177.6340
50 A" 2973.0435 4.4399
51 A' 2984.2280 12.4425
52 A' 3000.9849 11.8277
53 A" 3006.1002 24.0364
54 A' 3010.5330 41.7202
55 A" 3033.1657 52.8776
56 A' 3033.6488 5.0514
57 A" 3048.8623 38.2382
58 A' 3049.6960 47.3637
59 A' 3055.0795 48.8871
60 A" 3092.9959 12.2079
61 A' 3093.4567 39.5396
62 A" 3106.0002 0.4320
63 A' 3106.2936 40.2901
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

E PUR SI MUOVE -- GALILEO GALILEI