WebMO Job Summary
485829: ethanol C2H6O, 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
-155.033799312 Hartree
ZPE
0.080305 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.949225 Hartree
Enthalpy
-154.948281 Hartree
Free Energy
-154.978865 Hartree
C
v
13.386 cal/mol-K
Entropy
64.370 cal/mol-K
Dipole Moment
1.5624 Debye
Server
batch (498860)
CPU time
95.9 sec
Geometry Sequence Energies
Step
Energy
0
-155.024922062
1
-155.033168748
2
-155.033733810
3
-155.033797881
4
-155.033799312
5
-155.033799312
6
-155.033799312
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.94625
1.16568142618
b
9.35685
0.31211092042
c
8.13451
0.27133804680
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
250.7951
33.2701
2
A"
300.8439
97.9775
3
A'
417.4540
11.2920
4
A"
829.8586
0.0160
5
A'
911.8752
10.1010
6
A'
1042.7502
56.0780
7
A'
1124.0724
23.1658
8
A"
1194.6854
4.8608
9
A'
1291.6338
86.5813
10
A"
1310.1075
0.0817
11
A'
1427.7253
0.4159
12
A'
1481.7069
16.2602
13
A"
1513.8794
4.4243
14
A'
1531.7593
3.0941
15
A'
1561.2016
2.6595
16
A'
2982.3777
73.3367
17
A"
3005.7623
77.6186
18
A'
3057.7633
15.7154
19
A'
3128.6664
31.5442
20
A"
3133.4070
34.3485
21
A'
3751.4465
9.6872
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979