WebMO Job Summary

556910: C6H10O cyclohexanone in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H10O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -309.897095173 Hartree
ZPE 0.151604 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.739039 Hartree
Enthalpy -309.738094 Hartree
Free Energy -309.775869 Hartree
Cv 24.697 cal/mol-K
Entropy 79.503 cal/mol-K
Dipole Moment 3.9053 Debye
Server batch (569973)
CPU time 1671.3 sec

Geometry Sequence Energies

Step Energy  
0 -309.894206398  
1 -309.896872761  
2 -309.896379918  
3 -309.897091269  
4 -309.897094030  
5 -309.897094759  
6 -309.897095087  
7 -309.897095173  
8 -309.897095173  
9 -309.897095173  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.19795 0.14002853934
b 2.46814 0.08232828859
c 1.72843 0.05765421891

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 94.2411 4.3086
2 A" 185.1869 1.5308
3 A' 307.9303 0.2998
4 A' 408.4145 1.9928
5 A" 416.4378 4.3469
6 A' 484.9331 0.6367
7 A" 490.8535 17.2706
8 A' 658.6686 3.8725
9 A' 756.8985 5.9083
10 A" 768.8160 6.7190
11 A' 846.9541 0.3015
12 A' 881.8449 7.1577
13 A" 902.8647 5.5780
14 A" 924.6353 6.4098
15 A' 1005.4219 1.4325
16 A' 1029.8431 5.4859
17 A" 1073.1386 11.6019
18 A" 1082.9422 0.1895
19 A" 1142.6918 33.3762
20 A' 1147.7376 1.2900
21 A" 1249.6199 48.6075
22 A' 1261.3130 2.0508
23 A' 1280.6332 0.4948
24 A" 1299.1933 1.2046
25 A" 1351.4687 17.3789
26 A' 1358.4644 5.9601
27 A" 1382.1701 14.9565
28 A' 1395.5899 13.0534
29 A" 1397.7667 1.0158
30 A" 1482.9301 9.4531
31 A' 1492.8301 9.2194
32 A' 1512.4637 8.8726
33 A" 1514.7520 5.3332
34 A' 1528.2739 1.2092
35 A' 1786.3515 330.3365
36 A" 3023.5790 4.0721
37 A' 3028.8375 29.4508
38 A' 3030.0588 14.7326
39 A" 3038.5005 27.8249
40 A' 3040.9226 80.1947
41 A' 3080.9412 80.0223
42 A" 3085.8957 62.0824
43 A' 3089.0800 83.6531
44 A" 3111.4740 44.0503
45 A' 3113.0333 36.8279
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774