WebMO Job Summary

324167: Cyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -309.891254504 Hartree
ZPE 0.151701 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.733080 Hartree
Enthalpy -309.732136 Hartree
Free Energy -309.769951 Hartree
Cv 24.732 cal/mol-K
Entropy 79.587 cal/mol-K
Dipole Moment 3.0738 Debye
Server batch (331920)
CPU time 562.5 sec

Geometry Sequence Energies

Step Energy  
0 -309.888425525  
1 -309.891051347  
2 -309.890640684  
3 -309.891213826  
4 -309.891250459  
5 -309.891252850  
6 -309.891254262  
7 -309.891254499  
8 -309.891254504  
9 -309.891254504  
10 -309.891254504  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.18654 0.13964794271
b 2.47173 0.08244803810
c 1.73043 0.05772093173

Partial Charges

Atom Symbol Charge
1 C -0.269902  
2 C -0.261931  
3 C -0.269902  
4 C -0.342315  
5 C 0.451695  
6 C -0.342316  
7 H 0.163024  
8 H 0.152650  
9 O -0.445652  
10 H 0.152650  
11 H 0.163024  
12 H 0.142938  
13 H 0.144862  
14 H 0.132575  
15 H 0.140802  
16 H 0.144862  
17 H 0.142938  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 94.5809 2.6134
2 A 182.1179 0.8738
3 A 306.9381 0.1988
4 A 403.9902 1.2407
5 A 413.7253 2.4471
6 A 477.0691 0.2849
7 A 489.6095 9.7779
8 A 655.4672 1.4910
9 A 752.0189 3.2411
10 A 768.1738 4.3839
11 A 844.0072 0.1345
12 A 883.1302 3.3878
13 A 902.5475 3.0734
14 A 926.3387 2.8573
15 A 1006.6671 0.7700
16 A 1031.6793 2.6474
17 A 1072.9111 7.9673
18 A 1086.2254 0.4436
19 A 1143.3216 22.6534
20 A 1147.5776 0.4598
21 A 1248.7942 30.9348
22 A 1261.9615 0.5161
23 A 1284.5226 0.1688
24 A 1301.4876 0.1731
25 A 1353.0152 10.9765
26 A 1362.5812 2.1369
27 A 1383.9585 8.1140
28 A 1397.3891 7.6805
29 A 1398.9659 0.2263
30 A 1490.1014 5.7663
31 A 1497.9681 6.9545
32 A 1518.6436 7.3092
33 A 1519.6149 3.7445
34 A 1535.3378 1.0293
35 A 1818.2319 184.0878
36 A 3017.3362 2.1077
37 A 3024.0193 13.1024
38 A 3024.8667 17.3586
39 A 3037.7089 20.3538
40 A 3040.0768 42.5559
41 A 3079.3868 50.3371
42 A 3081.8025 38.8809
43 A 3086.5838 54.9186
44 A 3117.7012 22.4038
45 A 3119.0145 17.7320
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD