WebMO Job Summary
262073: C4H9Cl (S)-2-chlorobutane (EtOH), Optimize + Vib Freq - Gaussian
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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
C
4
H
9
Cl
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
C
v
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
None
Loop
Cycle
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
Show all
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
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB