WebMO Job Summary
240746: C2H5OCl 2-chloroethanol isomer A gauche gauche, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-614.724336208 Hartree
ZPE
0.071576 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-614.647870 Hartree
Enthalpy
-614.646926 Hartree
Free Energy
-614.680881 Hartree
C
v
15.923 cal/mol-K
Entropy
71.465 cal/mol-K
Dipole Moment
1.6028 Debye
Server
class (241649)
CPU time
716 sec
Geometry Sequence Energies
Step
Energy (au)
0
-614.722163310
1
-614.724167636
2
-614.724322558
3
-614.724333417
4
-614.724335594
5
-614.724336104
6
-614.724336208
7
-614.724336208
8
-614.724336208
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.80798
0.42722822600
b
3.39460
0.11323166776
c
2.90533
0.09691137727
Partial Charges
Atom
Symbol
Charge
1
C
-0.280234
2
C
-0.063123
3
O
-0.409380
4
H
0.264642
5
H
0.117878
6
H
0.117481
7
Cl
-0.056734
8
H
0.147440
9
H
0.162030
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
143.6221
7.8134
2
A
281.1028
10.6719
3
A
373.3096
118.2459
4
A
470.6259
12.1917
5
A
643.2525
34.1253
6
A
858.5139
3.3136
7
A
929.1669
29.0171
8
A
1048.2244
1.6935
9
A
1082.9699
99.0770
10
A
1193.4607
4.6761
11
A
1217.1816
15.7223
12
A
1313.6315
29.6013
13
A
1384.0320
7.7904
14
A
1416.9540
38.8512
15
A
1468.9716
10.9322
16
A
1492.7754
3.0135
17
A
3007.0858
39.4759
18
A
3061.8028
9.6060
19
A
3086.1027
20.5280
20
A
3148.4784
5.3020
21
A
3797.1327
34.1810
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN