WebMO Job Summary

236684: C2H5OCl 2-chloroethanol isomer D anti gauche, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H5ClO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -614.721845404 Hartree
ZPE 0.071393 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -614.645313 Hartree
Enthalpy -614.644369 Hartree
Free Energy -614.678792 Hartree
Cv 16.262 cal/mol-K
Entropy 72.448 cal/mol-K
Dipole Moment 1.8160 Debye
Server class (237609)
CPU time 436.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -614.710942123  
1 -614.720954219  
2 -614.721633780  
3 -614.721807755  
4 -614.721840457  
5 -614.721845077  
6 -614.721845404  
7 -614.721845404  
8 -614.721845404  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 28.91916 0.96463934393
b 2.38643 0.07960273637
c 2.28155 0.07610431614

Partial Charges

Atom Symbol Charge
1 C -0.268703  
2 C -0.073621  
3 O -0.412520  
4 H 0.259833  
5 H 0.127638  
6 H 0.120196  
7 Cl -0.045115  
8 H 0.157311  
9 H 0.134981  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 126.9050 7.1762
2 A 238.0356 0.7742
3 A 279.9585 132.5686
4 A 382.6998 4.6973
5 A 738.1740 50.6854
6 A 785.5330 2.4981
7 A 1019.8538 64.1354
8 A 1045.5569 13.4476
9 A 1053.4483 60.1446
10 A 1132.0979 14.4162
11 A 1270.7285 9.5178
12 A 1303.4857 14.9257
13 A 1375.8771 18.8265
14 A 1405.1264 12.8458
15 A 1487.3044 3.0429
16 A 1510.1452 2.9005
17 A 3028.6378 27.4154
18 A 3078.9515 15.1400
19 A 3101.1026 12.9750
20 A 3146.7956 8.5406
21 A 3827.2704 38.5321
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT