WebMO Job Summary

263300: axial 4-tBu-cyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C10H18O
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -467.056053642 Hartree
ZPE 0.265637 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -466.779129 Hartree
Enthalpy -466.778185 Hartree
Free Energy -466.826448 Hartree
Cv 45.673 cal/mol-K
Entropy 101.578 cal/mol-K
Dipole Moment 3.5916 Debye
Server batch (270842)
CPU time 56216 sec

Geometry Sequence Energies

Step Energy  
0 -467.048935602  
1 -467.055504249  
2 -467.054193497  
3 -467.055856743  
4 -467.055831830  
5 -467.055947970  
6 -467.056018577  
7 -467.056038750  
8 -467.056046445  
9 -467.056049914  
10 -467.056053258  
11 -467.056053376  
12 -467.056053642  
13 -467.056053642  
14 -467.056053642  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.02907 0.06768248986
b 0.73722 0.02459101223
c 0.67389 0.02247855081

Partial Charges

Atom Symbol Charge
1 C -0.447578  
2 C -0.294609  
3 C 0.332507  
4 C -0.299988  
5 C -0.446332  
6 C -0.030859  
7 H 0.144558  
8 C 0.127163  
9 C -0.464654  
10 H 0.161520  
11 H 0.159267  
12 H 0.154383  
13 C -0.540774  
14 H 0.164277  
15 H 0.166092  
16 H 0.164508  
17 C -0.486847  
18 H 0.151003  
19 H 0.171007  
20 H 0.161016  
21 H 0.175086  
22 H 0.163030  
23 H 0.166686  
24 H 0.176270  
25 O -0.411599  
26 H 0.167893  
27 H 0.175191  
28 H 0.177008  
29 H 0.164775  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 60.7918 4.3064
2 A 84.7621 0.7975
3 A 167.9203 1.2802
4 A 203.2027 1.1958
5 A 233.9831 0.1127
6 A 284.1932 0.1340
7 A 296.9081 0.2495
8 A 324.3710 0.0542
9 A 349.3564 0.6975
10 A 359.4787 0.1920
11 A 378.4341 0.5005
12 A 392.1542 0.1272
13 A 407.5084 0.7535
14 A 433.6733 2.3336
15 A 462.2648 0.8416
16 A 494.2185 0.9298
17 A 512.1060 8.1061
18 A 620.0357 0.2581
19 A 664.9116 2.1390
20 A 747.4080 0.9673
21 A 764.0838 1.8206
22 A 790.0303 12.3817
23 A 842.4959 1.0931
24 A 902.6766 3.1408
25 A 929.9688 3.6544
26 A 947.7525 0.7717
27 A 950.4817 0.8217
28 A 957.5335 1.7099
29 A 964.7511 0.4912
30 A 993.5903 3.4333
31 A 1027.9314 0.5240
32 A 1048.8923 0.2206
33 A 1065.5989 1.8159
34 A 1098.7778 8.2869
35 A 1113.9042 2.5307
36 A 1154.0986 4.6856
37 A 1158.1166 9.3861
38 A 1206.3502 4.5282
39 A 1243.9842 7.7994
40 A 1251.0309 6.2018
41 A 1263.7623 6.4998
42 A 1267.6823 10.5187
43 A 1312.5532 0.7241
44 A 1345.9041 0.7241
45 A 1350.3530 5.5542
46 A 1359.2022 11.7435
47 A 1379.9027 8.0325
48 A 1386.0180 2.5071
49 A 1399.7780 10.0586
50 A 1404.5944 7.1361
51 A 1408.7322 3.6012
52 A 1437.9693 13.7317
53 A 1470.1030 10.0441
54 A 1477.8862 8.2413
55 A 1487.4995 3.6621
56 A 1489.8846 0.7101
57 A 1492.5702 1.9056
58 A 1502.2401 7.7502
59 A 1509.0247 15.2027
60 A 1520.3659 13.9335
61 A 1522.1586 9.4385
62 A 1531.0852 8.2335
63 A 1839.2343 280.7076
64 A 3019.4073 11.0080
65 A 3034.2745 18.3545
66 A 3041.1972 11.4440
67 A 3042.5540 22.2165
68 A 3048.1747 7.2605
69 A 3055.7166 30.2626
70 A 3061.3829 18.9911
71 A 3080.4005 8.7180
72 A 3091.1098 19.7058
73 A 3107.3049 15.7945
74 A 3108.4018 5.9189
75 A 3109.2843 6.5075
76 A 3114.4565 67.8157
77 A 3120.6028 11.1806
78 A 3122.1891 11.1427
79 A 3122.9308 32.5451
80 A 3132.4332 5.4900
81 A 3141.2250 17.7128
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant