WebMO Job Summary
123258: C2H6O ethanol Cs, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-155.098443999 Hartree
ZPE
0.079559 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-155.014533 Hartree
Enthalpy
-155.013589 Hartree
Free Energy
-155.044344 Hartree
C
v
13.618 cal/mol-K
Entropy
64.729 cal/mol-K
Dipole Moment
1.6740 Debye
Server
class (124042)
CPU time
139.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-155.089347901
1
-155.097977420
2
-155.098385718
3
-155.098442242
4
-155.098443999
5
-155.098443999
6
-155.098443999
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
35.19840
1.17409224484
b
9.32872
0.31117260462
c
8.12424
0.27099547648
Partial Charges
Atom
Symbol
Charge
1
C
-0.334545
2
C
-0.030671
3
O
-0.438142
4
H
0.261850
5
H
0.093164
6
H
0.093164
7
H
0.111591
8
H
0.121794
9
H
0.121794
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
232.7689
63.5201
2
A"
269.6233
64.7690
3
A'
417.2091
11.5791
4
A"
821.5643
0.2414
5
A'
894.9662
13.9086
6
A'
1029.2047
67.9745
7
A'
1095.6044
24.2283
8
A"
1177.5137
3.1772
9
A'
1267.5201
67.2461
10
A"
1298.9932
0.0239
11
A'
1405.6968
1.8964
12
A'
1448.0365
11.6356
13
A"
1483.2763
6.7338
14
A'
1500.7346
3.2032
15
A'
1525.1999
1.4984
16
A'
2980.2883
66.4314
17
A"
3005.3483
46.5683
18
A'
3032.1770
16.4119
19
A'
3096.2645
28.7724
20
A"
3101.7000
31.6768
21
A'
3838.5791
28.4982
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE