WebMO Job Summary

556926: C6H8OCl(-1) 2-chlorocyclohexanone enolate 1, 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 -768.978034162 Hartree
ZPE 0.128407 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -768.842050 Hartree
Enthalpy -768.841106 Hartree
Free Energy -768.882078 Hartree
Cv 28.020 cal/mol-K
Entropy 86.233 cal/mol-K
Dipole Moment 8.1307 Debye
Server batch (569989)
CPU time 3771.2 sec

Geometry Sequence Energies

Step Energy  
0 -768.937403048  
1 -768.967713663  
2 -768.974051455  
3 -768.977642880  
4 -768.977967922  
5 -768.978025777  
6 -768.978029979  
7 -768.978034509  
8 -768.978034554  
9 -768.978034330  
10 -768.978034185  
11 -768.978034536  
12 -768.978034162  
13 -768.978034162  
14 -768.978034162  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.61707 0.08729605866
b 1.38504 0.04619996144
c 0.94173 0.03141273154

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 121.2480 0.0966
2 A 126.1138 2.7042
3 A 228.2490 7.3132
4 A 233.6059 8.4781
5 A 307.5079 2.6043
6 A 322.7332 2.1955
7 A 445.9031 13.3451
8 A 486.6118 13.2624
9 A 511.6000 38.4057
10 A 602.4472 22.7619
11 A 659.5604 33.9626
12 A 809.1672 74.8904
13 A 843.8225 3.1702
14 A 883.3005 4.5453
15 A 937.7672 2.1400
16 A 964.8154 5.8266
17 A 981.3206 46.8863
18 A 1079.0386 0.8667
19 A 1094.9218 3.5915
20 A 1132.8528 3.5187
21 A 1161.7001 15.4184
22 A 1187.9229 3.4248
23 A 1263.8984 10.1897
24 A 1278.7727 5.7767
25 A 1344.8703 5.7369
26 A 1374.0908 30.6330
27 A 1382.3172 2.2383
28 A 1387.6977 88.9855
29 A 1401.1923 41.1752
30 A 1493.7523 7.0309
31 A 1508.2433 4.2985
32 A 1515.5980 12.4200
33 A 1531.3073 42.9068
34 A 1659.8495 565.8963
35 A 2913.3681 211.1901
36 A 2986.2310 118.2093
37 A 2998.4554 83.5316
38 A 3015.1545 52.1891
39 A 3023.7975 81.4619
40 A 3046.7177 92.1474
41 A 3053.0918 146.9268
42 A 3063.5378 139.8421
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FESTINA LENTE! - IMPERATOR AUGUSTUS