WebMO Job Summary
61833: C2H6O-Ethanol, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
6
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-155.03379916 Hartree
ZPE
0.080307 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.949225 Hartree
Enthalpy
-154.948281 Hartree
Free Energy
-154.978861 Hartree
C
v
13.382 cal/mol-K
Entropy
64.360 cal/mol-K
Dipole Moment
1.5614 Debye
Server
class (62625)
CPU time
42.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-155.030868775
1
-155.033684419
2
-155.033796413
3
-155.033799160
4
-155.033799160
5
-155.033799160
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.98182
1.16686791367
b
9.35105
0.31191745324
c
8.13205
0.27125599004
Partial Charges
Atom
Symbol
Charge
1
C
-0.441656
2
C
-0.025725
3
O
-0.613080
4
H
0.389451
5
H
0.117849
6
H
0.117849
7
H
0.157820
8
H
0.157820
9
H
0.139671
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
241.41 (251.4645)
32.5290
2
A"
289.75 (301.8261)
98.8075
3
A'
400.57 (417.2567)
11.2877
4
A"
796.62 (829.8169)
0.0151
5
A'
875.60 (912.0803)
9.8473
6
A'
1001.16 (1042.8794)
55.8699
7
A'
1080.21 (1125.2144)
23.6096
8
A"
1147.20 (1195.0022)
4.8649
9
A'
1240.20 (1291.8762)
86.9236
10
A"
1258.14 (1310.5609)
0.0766
11
A'
1370.70 (1427.8174)
0.4231
12
A'
1422.71 (1481.9939)
16.2672
13
A"
1453.36 (1513.9157)
4.4182
14
A'
1470.52 (1531.7877)
3.0810
15
A'
1498.87 (1561.3249)
2.6943
16
A'
2862.32 (2981.5854)
73.4957
17
A"
2884.62 (3004.8175)
77.9095
18
A'
2935.04 (3057.3366)
15.7327
19
A'
3002.77 (3127.8905)
31.5498
20
A"
3008.13 (3133.4673)
34.3080
21
A'
3600.60 (3750.6252)
9.7374
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Spring appears, and we are once more children. -- Anonymous