WebMO Job Summary

262073: C4H9Cl (S)-2-chlorobutane (EtOH), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method B3LYP
Stoichiometry C4H9Cl
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -618.141136505 Hartree
ZPE 0.122315 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -618.012168 Hartree
Enthalpy -618.011224 Hartree
Free Energy -618.049158 Hartree
Cv 23.187 cal/mol-K
Entropy 79.838 cal/mol-K
Dipole Moment 3.2081 Debye
Server class (263018)
CPU time 3353 sec

Geometry Sequence Energies

Step Energy (au)  
0 -617.385433831  
1 -617.701040842  
2 -617.941238100  
3 -618.026290960  
4 -618.100889981  
5 -618.127590368  
6 -618.138818443  
7 -618.140225893  
8 -618.141022658  
9 -618.141115811  
10 -618.141133423  
11 -618.141136331  
12 -618.141136505  
13 -618.141136505  
14 -618.141136505  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.50705 0.15033900553
b 3.06302 0.10217134949
c 1.97161 0.06576583057

Partial Charges

Atom Symbol Charge
1 C -0.663976  
2 C 0.426458  
3 C -0.150614  
4 C -0.565464  
5 H 0.125844  
6 H 0.135960  
7 H 0.122412  
8 H 0.120416  
9 H 0.118414  
10 Cl -0.227839  
11 H 0.136007  
12 H 0.141911  
13 H 0.139189  
14 H 0.141282  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 114.4138 0.3132
2 A 210.4096 1.4815
3 A 231.6806 0.1656
4 A 249.7492 0.2859
5 A 322.5055 3.1896
6 A 379.3889 8.9170
7 A 457.4981 3.1462
8 A 564.2746 66.7178
9 A 790.8475 25.8220
10 A 842.5575 15.2974
11 A 968.1986 17.1452
12 A 1005.6160 14.7677
13 A 1027.7520 2.6957
14 A 1088.7329 9.9963
15 A 1124.3566 3.4359
16 A 1174.5540 18.2501
17 A 1254.0921 31.2091
18 A 1314.3984 23.4007
19 A 1330.2073 7.3972
20 A 1394.9119 0.8088
21 A 1410.0204 2.2144
22 A 1411.4632 10.3385
23 A 1466.5874 2.1839
24 A 1478.4553 13.9552
25 A 1487.4307 0.9145
26 A 1489.1813 15.8338
27 A 1497.2266 11.6857
28 A 3012.9013 25.1718
29 A 3027.4501 40.0567
30 A 3030.6364 26.3584
31 A 3049.0242 11.0073
32 A 3084.4935 15.2022
33 A 3087.1054 33.7941
34 A 3097.1548 11.1059
35 A 3099.2595 74.4029
36 A 3115.5005 37.0301
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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