WebMO Job Summary
200946: Ethanol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
6
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-155.033805303 Hartree
ZPE
0.080317 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.949215 Hartree
Enthalpy
-154.948271 Hartree
Free Energy
-154.978863 Hartree
C
v
13.388 cal/mol-K
Entropy
64.387 cal/mol-K
Dipole Moment
1.5624 Debye
Server
batch (203335)
CPU time
40.2 sec
Geometry Sequence Energies
Step
Energy
0
-155.024927509
1
-155.033175345
2
-155.033740118
3
-155.033803965
4
-155.033805303
5
-155.033805303
6
-155.033805303
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.94941
1.16578683244
b
9.35652
0.31209991280
c
8.13437
0.27133337691
Partial Charges
Atom
Symbol
Charge
1
C
-0.441617
2
C
-0.025930
3
O
-0.613154
4
H
0.389402
5
H
0.117969
6
H
0.117969
7
H
0.139681
8
H
0.157840
9
H
0.157840
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
249.6235
36.2764
2
A"
298.8279
94.9645
3
A'
418.1175
11.2968
4
A"
830.5989
0.0172
5
A'
912.1104
10.0937
6
A'
1043.0197
56.0972
7
A'
1124.2754
23.1243
8
A"
1194.8661
4.8738
9
A'
1292.0537
86.5932
10
A"
1310.7541
0.0798
11
A'
1428.5151
0.4072
12
A'
1482.9966
16.3311
13
A"
1514.1155
4.4104
14
A'
1531.5488
3.0253
15
A'
1561.2585
2.6832
16
A'
2983.0168
73.4154
17
A"
3006.2708
77.6558
18
A'
3058.2238
15.6902
19
A'
3129.0484
31.5557
20
A"
3133.6193
34.4239
21
A'
3752.3844
9.6785
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Statistics are no substitute for judgment. -- Henry Clay