WebMO Job Summary

556927: C6H8OCl(-1) 2-chlorocyclohexanone enolate 2, 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 C6H8ClO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -768.971271412 Hartree
ZPE 0.128199 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -768.835623 Hartree
Enthalpy -768.834679 Hartree
Free Energy -768.875479 Hartree
Cv 28.015 cal/mol-K
Entropy 85.871 cal/mol-K
Dipole Moment 8.3643 Debye
Server batch (569990)
CPU time 3170.8 sec

Geometry Sequence Energies

Step Energy  
0 -768.933684500  
1 -768.962288278  
2 -768.966834928  
3 -768.970568851  
4 -768.970945414  
5 -768.971183763  
6 -768.971241545  
7 -768.971270198  
8 -768.971271412  
9 -768.971271412  
10 -768.971271412  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.58911 0.08636341345
b 1.39532 0.04654286533
c 0.97435 0.03250081762

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 73.2641 0.4825
2 A 195.9457 0.0922
3 A 217.9365 0.9084
4 A 281.3599 6.6035
5 A 304.3553 17.8926
6 A 379.8680 4.2581
7 A 451.6695 36.8959
8 A 479.2158 50.3074
9 A 541.7794 50.9764
10 A 643.1667 4.7838
11 A 685.1612 170.5929
12 A 748.7424 53.8909
13 A 781.5772 13.8673
14 A 883.7199 1.6420
15 A 894.2846 10.0457
16 A 944.2760 26.1611
17 A 983.2151 36.9658
18 A 1055.6073 7.5890
19 A 1085.9050 10.0056
20 A 1107.3325 13.8767
21 A 1170.2361 0.2850
22 A 1210.3492 15.1311
23 A 1241.5003 79.1776
24 A 1271.9804 24.5796
25 A 1284.5637 28.7131
26 A 1345.0436 3.0800
27 A 1374.7869 12.4986
28 A 1379.6015 82.0162
29 A 1380.9497 5.9670
30 A 1398.2297 144.6808
31 A 1506.2856 11.3033
32 A 1513.9193 11.2797
33 A 1527.9867 13.9170
34 A 1649.9953 418.3691
35 A 2893.3267 230.7325
36 A 2988.2944 125.1070
37 A 3024.0333 109.8445
38 A 3037.1352 29.8000
39 A 3060.3317 137.9095
40 A 3072.4919 25.6898
41 A 3093.0403 104.5954
42 A 3110.2973 106.2580
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft