WebMO Job Summary

556922: C6H11O(+1) S-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 -769.893105695 Hartree
ZPE 0.155468 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -769.730006 Hartree
Enthalpy -769.729062 Hartree
Free Energy -769.770280 Hartree
Cv 29.062 cal/mol-K
Entropy 86.751 cal/mol-K
Dipole Moment 6.9572 Debye
Server batch (569985)
CPU time 4329.8 sec

Geometry Sequence Energies

Step Energy  
0 -769.818215647  
1 -769.851566789  
2 -769.872325877  
3 -769.887611241  
4 -769.887841223  
5 -769.891390373  
6 -769.892281761  
7 -769.892990164  
8 -769.893068131  
9 -769.893101685  
10 -769.893105164  
11 -769.893105695  
12 -769.893105695  
13 -769.893105695  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.71075 0.09042088711
b 1.34451 0.04484802616
c 0.96599 0.03222195803

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 77.3685 5.5090
2 A 127.1097 3.6300
3 A 237.8327 3.2637
4 A 297.6310 1.2446
5 A 306.5830 3.6469
6 A 336.0005 4.9139
7 A 431.6001 2.4254
8 A 500.9380 4.5842
9 A 522.4456 32.0586
10 A 678.1482 19.9124
11 A 739.4560 54.1865
12 A 764.3636 142.4157
13 A 829.5733 30.0355
14 A 846.0399 19.1070
15 A 862.9093 3.2373
16 A 908.8719 32.1750
17 A 931.4116 10.2224
18 A 977.8880 21.9703
19 A 1025.5776 47.9042
20 A 1072.8571 11.4720
21 A 1080.9726 57.4912
22 A 1109.5453 4.9518
23 A 1125.3733 30.9555
24 A 1206.0097 74.5584
25 A 1249.0116 11.3829
26 A 1270.5681 34.7697
27 A 1291.4308 16.9706
28 A 1323.6835 55.9638
29 A 1329.4241 115.7226
30 A 1351.4369 23.5639
31 A 1380.6123 9.1288
32 A 1404.5537 7.5243
33 A 1451.0669 90.4922
34 A 1496.3147 45.6922
35 A 1514.4627 28.6013
36 A 1515.1091 8.0802
37 A 1526.7298 6.1681
38 A 1607.6232 216.8988
39 A 3064.2295 9.8496
40 A 3065.4563 23.9748
41 A 3085.4535 20.9308
42 A 3088.0921 7.3604
43 A 3103.4650 25.9545
44 A 3114.2534 20.9940
45 A 3134.5658 9.8474
46 A 3141.5870 10.0684
47 A 3148.8838 7.7089
48 A 3588.0622 282.2724
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS