WebMO Job Summary

672883: C10H18O UW-Bootcamp 4-tertbutylcyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C10H18O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -467.282333985 Hartree
ZPE 0.262204 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -467.008172 Hartree
Enthalpy -467.007228 Hartree
Free Energy -467.057512 Hartree
Cv 46.827 cal/mol-K
Entropy 105.831 cal/mol-K
Dipole Moment 3.5663 Debye
Server batch (686220)
CPU time 21893.6 sec

Geometry Sequence Energies

Step Energy  
0 -467.276770547  
1 -467.282135560  
2 -467.281886294  
3 -467.282319942  
4 -467.282331964  
5 -467.282333019  
6 -467.282333548  
7 -467.282333985  
8 -467.282333985  
9 -467.282333985  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.20665 0.07360592107
b 0.63319 0.02112094494
c 0.57250 0.01909654445

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 43.1551 0.1555
2 A' 60.4601 4.6332
3 A" 157.5970 1.3552
4 A' 164.6728 0.9756
5 A" 196.9717 0.0715
6 A" 246.9374 0.0142
7 A' 257.8929 0.0830
8 A" 265.5803 0.0154
9 A' 273.5493 0.3414
10 A" 333.9695 0.1491
11 A' 337.6028 0.1023
12 A' 385.9950 0.1272
13 A" 423.2080 4.0615
14 A' 427.4585 2.1454
15 A" 442.1680 0.0119
16 A' 475.4177 0.2047
17 A" 510.9667 6.4289
18 A' 531.1391 0.5492
19 A' 671.4273 1.2743
20 A' 743.9387 1.5235
21 A" 763.7443 4.0689
22 A' 778.4673 3.9433
23 A' 843.5148 1.1549
24 A" 913.6599 0.0016
25 A' 914.1622 1.3362
26 A" 929.9730 0.0200
27 A' 932.0171 0.2790
28 A" 949.2816 9.5970
29 A" 961.4499 0.0002
30 A' 997.2208 4.5347
31 A' 1024.5709 1.1068
32 A" 1037.9117 0.1181
33 A' 1044.7715 0.0793
34 A" 1071.9901 4.1008
35 A" 1116.0490 1.2684
36 A' 1125.0380 0.0720
37 A" 1178.0935 23.5725
38 A' 1195.3868 0.3929
39 A" 1236.3798 13.4843
40 A' 1245.5546 18.2646
41 A' 1260.9317 3.3709
42 A" 1274.8809 4.7076
43 A' 1282.6174 0.2435
44 A" 1316.6320 2.7998
45 A' 1336.7102 1.4267
46 A' 1358.0886 0.8989
47 A" 1359.4757 9.7704
48 A" 1377.0167 1.7589
49 A' 1397.4757 0.4775
50 A" 1403.0583 5.9722
51 A' 1404.6576 11.5468
52 A' 1434.3991 8.3825
53 A" 1464.4425 8.6755
54 A' 1475.2372 11.4687
55 A" 1484.8078 0.8775
56 A' 1490.4487 0.7831
57 A" 1492.8738 1.8101
58 A" 1497.1342 1.9342
59 A' 1507.2583 4.4173
60 A" 1511.5078 5.1284
61 A' 1514.9125 1.8959
62 A' 1524.1230 18.4120
63 A' 1774.1976 264.7747
64 A' 2962.3490 19.3470
65 A" 2998.5000 1.9994
66 A' 3005.1076 14.4129
67 A" 3017.3226 18.0617
68 A' 3020.6361 25.0801
69 A" 3022.6891 7.0209
70 A' 3026.0296 18.9709
71 A' 3032.1392 54.8987
72 A" 3072.6007 0.0944
73 A' 3076.6146 3.0957
74 A" 3076.8282 12.5120
75 A' 3079.1656 67.6350
76 A' 3083.9222 79.2432
77 A" 3090.5344 13.2398
78 A' 3092.1726 17.3152
79 A" 3092.2923 9.6132
80 A" 3096.1584 75.2289
81 A' 3096.8695 16.8223
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"