WebMO Job Summary
236685: C2H5OCl 2-chloroethanol isomer C gauche anti, 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
Method
B3LYP
Stoichiometry
C
2
H
5
ClO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-614.720596455 Hartree
ZPE
0.071036 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-614.644343 Hartree
Enthalpy
-614.643398 Hartree
Free Energy
-614.678212 Hartree
C
v
16.286 cal/mol-K
Entropy
73.271 cal/mol-K
Dipole Moment
2.9810 Debye
Server
class (237610)
CPU time
500.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-614.719062645
1
-614.720280899
2
-614.720456290
3
-614.720495024
4
-614.720536606
5
-614.720570257
6
-614.720594296
7
-614.720596309
8
-614.720596455
9
-614.720596455
10
-614.720596455
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.49705
0.45021312711
b
3.23286
0.10783660208
c
2.84779
0.09499204947
Partial Charges
Atom
Symbol
Charge
1
C
-0.196720
2
C
-0.151898
3
O
-0.409254
4
H
0.271118
5
H
0.108328
6
H
0.118731
7
Cl
-0.041825
8
H
0.144834
9
H
0.156687
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
133.7822
22.5419
2
A
144.1200
101.8384
3
A
286.3388
1.9851
4
A
460.7770
16.3161
5
A
653.9412
35.4020
6
A
859.6608
13.4006
7
A
958.1772
9.1418
8
A
1037.9233
0.3667
9
A
1082.0581
99.1062
10
A
1174.9083
4.4157
11
A
1263.1936
8.2878
12
A
1293.7375
40.4590
13
A
1328.0433
30.5050
14
A
1445.7586
1.4482
15
A
1468.6061
8.0987
16
A
1501.7507
6.2644
17
A
2967.5541
52.4867
18
A
3035.7729
23.4291
19
A
3087.2599
17.7198
20
A
3145.5654
4.3235
21
A
3852.4756
47.3088
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.