WebMO Job Summary

556923: C6H11O(+1) R-protonated 2-chlorocyclohexanone 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 C6H10ClO(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -769.896310973 Hartree
ZPE 0.155158 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -769.733534 Hartree
Enthalpy -769.732590 Hartree
Free Energy -769.773675 Hartree
Cv 29.041 cal/mol-K
Entropy 86.471 cal/mol-K
Dipole Moment 2.9627 Debye
Server batch (569986)
CPU time 4947 sec

Geometry Sequence Energies

Step Energy  
0 -769.807800691  
1 -769.843789325  
2 -769.852360709  
3 -769.858717791  
4 -769.871993519  
5 -769.771155407  
6 -769.892538887  
7 -769.894399873  
8 -769.895527983  
9 -769.896156541  
10 -769.896262682  
11 -769.896299905  
12 -769.896309886  
13 -769.896310973  
14 -769.896310973  
15 -769.896310973  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.72426 0.09087153220
b 1.34691 0.04492808155
c 0.96474 0.03218026252

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 92.7307 4.6196
2 A 125.9088 1.3436
3 A 246.1303 20.5880
4 A 293.2166 2.4541
5 A 297.1109 3.1607
6 A 335.5581 3.3919
7 A 422.8219 2.3454
8 A 487.7437 2.9979
9 A 515.5598 34.4744
10 A 670.9733 12.2411
11 A 727.0184 45.9737
12 A 817.2171 47.3818
13 A 821.1577 98.6988
14 A 854.8834 9.7326
15 A 869.1971 32.9088
16 A 913.6615 24.1801
17 A 935.8558 9.7958
18 A 977.3501 17.7536
19 A 1024.6206 12.1250
20 A 1073.4607 5.9623
21 A 1085.3865 24.0362
22 A 1115.7835 26.2175
23 A 1130.8298 65.8925
24 A 1217.9478 53.5241
25 A 1249.0992 46.5461
26 A 1270.9246 15.3639
27 A 1292.1388 17.1763
28 A 1317.5807 4.3315
29 A 1333.4050 22.1671
30 A 1354.5842 68.4156
31 A 1380.5257 8.0343
32 A 1404.2730 6.1001
33 A 1454.9067 214.6969
34 A 1476.5105 37.3786
35 A 1513.2105 18.3528
36 A 1515.8149 29.4924
37 A 1527.8900 8.1439
38 A 1607.6243 255.6826
39 A 3049.4653 14.6157
40 A 3065.8518 19.1827
41 A 3084.6721 24.9710
42 A 3087.0662 7.4906
43 A 3106.6682 22.9451
44 A 3115.1160 20.8535
45 A 3139.1302 16.1501
46 A 3148.3003 6.1462
47 A 3156.9191 1.5787
48 A 3402.5104 361.4803
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)