WebMO Job Summary
198837: C2H6O ethanol, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-155.098444063 Hartree
ZPE
0.079562 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-155.014533 Hartree
Enthalpy
-155.013588 Hartree
Free Energy
-155.044337 Hartree
C
v
13.614 cal/mol-K
Entropy
64.716 cal/mol-K
Dipole Moment
1.6740 Debye
Server
class (199867)
CPU time
136.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-155.095498572
1
-155.098344970
2
-155.098438122
3
-155.098443219
4
-155.098444063
5
-155.098444063
6
-155.098444063
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
35.20488
1.17430839438
b
9.32711
0.31111890080
c
8.12355
0.27097246055
Partial Charges
Atom
Symbol
Charge
1
C
-0.334556
2
C
-0.030636
3
O
-0.438117
4
H
0.261870
5
H
0.093140
6
H
0.093140
7
H
0.111585
8
H
0.121787
9
H
0.121787
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
233.8592
61.6292
2
A"
270.4630
66.6495
3
A'
417.1280
11.5682
4
A"
821.5926
0.2358
5
A'
894.9668
13.7326
6
A'
1029.0468
68.0141
7
A'
1096.0467
24.3393
8
A"
1177.7118
3.1758
9
A'
1267.7469
67.3616
10
A"
1299.1532
0.0227
11
A'
1405.4328
1.9533
12
A'
1448.0320
11.5585
13
A"
1483.1950
6.7267
14
A'
1500.6838
3.2027
15
A'
1525.1545
1.5080
16
A'
2979.9373
66.4966
17
A"
3005.0961
46.6768
18
A'
3032.1079
16.4004
19
A'
3096.3666
28.7113
20
A"
3101.9540
31.5836
21
A'
3837.9879
28.5031
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS.