WebMO Job Summary

199223: C8H14O (S,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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -388.637741231 Hartree
ZPE 0.206236 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -388.422097 Hartree
Enthalpy -388.421153 Hartree
Free Energy -388.465395 Hartree
Cv 36.100 cal/mol-K
Entropy 93.115 cal/mol-K
Dipole Moment 3.1442 Debye
Server class (200286)
CPU time 7929.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -388.632962495  
1 -388.637555282  
2 -388.637201537  
3 -388.637699904  
4 -388.637731176  
5 -388.637739500  
6 -388.637741025  
7 -388.637741231  
8 -388.637741231  
9 -388.637741231  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.06912 0.06901841407
b 1.56341 0.05214974421
c 1.10033 0.03670305809

Partial Charges

Atom Symbol Charge
1 C -0.239958  
2 C -0.259858  
3 C -0.249249  
4 C 0.081307  
5 C 0.232626  
6 C 0.293851  
7 C -0.557872  
8 H 0.136295  
9 H 0.113687  
10 H 0.139508  
11 H 0.088316  
12 O -0.448998  
13 C -0.461802  
14 H 0.124938  
15 H 0.140064  
16 H 0.119767  
17 H 0.099561  
18 H 0.112556  
19 H 0.102219  
20 H 0.105970  
21 H 0.110378  
22 H 0.109617  
23 H 0.107076  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 72.7567 2.9227
2 A 124.3436 0.1654
3 A 193.7081 0.3736
4 A 210.5679 0.0308
5 A 219.0704 0.5445
6 A 262.3236 0.6510
7 A 293.6543 2.4331
8 A 337.5389 0.2525
9 A 367.4705 0.2551
10 A 398.4829 5.8644
11 A 469.5737 1.3980
12 A 533.1990 3.2211
13 A 627.7122 1.0250
14 A 669.1208 0.2635
15 A 741.9285 2.8658
16 A 828.0919 0.6900
17 A 848.6334 1.0434
18 A 867.3628 11.7438
19 A 903.1392 1.7424
20 A 953.7096 7.7892
21 A 971.4772 12.3795
22 A 989.6366 4.5198
23 A 1007.2223 7.6940
24 A 1046.9793 5.2931
25 A 1087.1152 0.9039
26 A 1095.7003 3.6261
27 A 1131.5715 0.3154
28 A 1143.5535 13.4147
29 A 1164.6019 1.7907
30 A 1210.6880 5.7857
31 A 1242.9867 10.0610
32 A 1280.8708 3.4654
33 A 1312.0797 0.5752
34 A 1338.4515 0.6970
35 A 1346.0847 4.5186
36 A 1348.9272 1.2124
37 A 1373.1957 2.6333
38 A 1384.9759 4.1318
39 A 1390.1227 1.3462
40 A 1410.6287 5.0334
41 A 1417.3875 6.6196
42 A 1487.5923 4.1443
43 A 1489.3383 1.3469
44 A 1494.2635 8.7407
45 A 1498.2581 4.4551
46 A 1499.9806 11.3132
47 A 1506.3792 5.6995
48 A 1508.7137 7.9291
49 A 1763.0240 200.6343
50 A 2980.6199 7.2121
51 A 3004.7238 27.0254
52 A 3009.0811 24.0066
53 A 3015.7476 15.2940
54 A 3028.8848 23.2267
55 A 3033.2443 29.3074
56 A 3044.8958 41.4265
57 A 3049.4629 51.6019
58 A 3052.1866 1.6446
59 A 3057.1608 58.7096
60 A 3088.2298 23.2049
61 A 3092.0050 22.7932
62 A 3098.0409 35.7679
63 A 3108.7066 18.9406
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU