WebMO Job Summary
236683: C2H5OCl 2-chloroethanol isomer E anti 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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-614.721531686 Hartree
ZPE
0.071134 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-614.645105 Hartree
Enthalpy
-614.644161 Hartree
Free Energy
-614.679006 Hartree
C
v
16.364 cal/mol-K
Entropy
73.337 cal/mol-K
Dipole Moment
1.9901 Debye
Server
class (237608)
CPU time
263 sec
Geometry Sequence Energies
Step
Energy (au)
0
-614.710801539
1
-614.720855571
2
-614.721444007
3
-614.721525405
4
-614.721530940
5
-614.721531686
6
-614.721531686
7
-614.721531686
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
29.43393
0.98181022286
b
2.41905
0.08069082245
c
2.30017
0.07672541249
Partial Charges
Atom
Symbol
Charge
1
C
-0.231112
2
C
-0.110459
3
O
-0.429873
4
H
0.270506
5
H
0.118737
6
H
0.118737
7
Cl
-0.041506
8
H
0.152485
9
H
0.152485
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
115.9292
32.4919
2
A"
175.3496
104.0849
3
A'
246.2100
9.3848
4
A'
383.2011
1.9357
5
A'
750.1097
72.0887
6
A"
801.9576
0.2880
7
A'
1015.1804
12.7484
8
A'
1044.7776
98.9091
9
A"
1055.5239
1.9232
10
A"
1204.1699
0.3430
11
A'
1228.6117
46.0039
12
A'
1294.3909
0.9341
13
A"
1304.4057
0.0191
14
A'
1445.1384
1.7360
15
A'
1494.1447
3.9166
16
A'
1524.4496
2.7152
17
A'
3006.2801
34.1226
18
A"
3043.3042
27.5378
19
A'
3094.4058
13.5583
20
A"
3155.3244
5.0173
21
A'
3841.4460
45.4665
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD