WebMO Job Summary

105287: C6H10O cyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H10O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -309.988263101 Hartree
ZPE 0.150363 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.831416 Hartree
Enthalpy -309.830472 Hartree
Free Energy -309.868299 Hartree
Cv 24.879 cal/mol-K
Entropy 79.614 cal/mol-K
Dipole Moment 3.4363 Debye
Server class (106043)
CPU time 1665.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -309.984796029  
1 -309.988048283  
2 -309.987521863  
3 -309.988259404  
4 -309.988261634  
5 -309.988262610  
6 -309.988263049  
7 -309.988263101  
8 -309.988263101  
9 -309.988263101  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.20887 0.14039279134
b 2.48575 0.08291569496
c 1.73856 0.05799211933

Partial Charges

Atom Symbol Charge
1 C -0.258520  
2 C 0.364713  
3 C -0.258520  
4 C -0.166951  
5 C -0.233277  
6 C -0.166951  
7 H 0.107901  
8 H 0.112092  
9 H 0.102525  
10 H 0.107633  
11 H 0.112092  
12 H 0.107901  
13 H 0.123733  
14 H 0.129948  
15 O -0.437999  
16 H 0.123733  
17 H 0.129948  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 93.3581 4.0420
2 A" 181.4220 0.7749
3 A' 305.6070 0.2439
4 A' 406.9282 1.4887
5 A" 419.3301 2.3853
6 A' 481.7957 0.2793
7 A" 492.7689 8.8336
8 A' 656.6538 1.5197
9 A' 747.9067 4.6436
10 A" 763.1186 5.3825
11 A' 838.1035 0.2168
12 A' 878.4399 3.3442
13 A" 894.6002 3.5601
14 A" 920.2290 2.2887
15 A' 999.9807 1.2476
16 A' 1026.0644 3.1009
17 A" 1065.2972 7.0340
18 A" 1076.7082 0.5885
19 A" 1133.0316 19.7958
20 A' 1139.9274 0.3235
21 A" 1242.6869 25.9606
22 A' 1251.4068 1.0870
23 A' 1274.6523 0.1721
24 A" 1291.5299 1.2641
25 A" 1336.7017 10.8818
26 A' 1346.0771 4.1444
27 A" 1371.9449 4.2286
28 A" 1378.3508 0.6015
29 A' 1381.6589 3.9531
30 A" 1465.0401 8.5377
31 A' 1473.5439 8.5267
32 A" 1494.2497 5.4597
33 A' 1494.4478 9.0782
34 A' 1508.6687 1.8276
35 A' 1773.4571 240.4534
36 A" 2997.9476 1.9945
37 A' 3000.4973 13.7428
38 A' 3004.7910 9.3114
39 A" 3015.1611 17.4610
40 A' 3017.5909 45.4648
41 A' 3054.1862 50.4031
42 A" 3056.5436 38.1189
43 A' 3060.9039 49.5120
44 A" 3093.4359 21.7964
45 A' 3094.8664 13.9418
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER