WebMO Job Summary
377254: Ethanol (C2H5OH), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
6
O
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-154.074312252 Hartree
MP2 Energy
-154.51696938434 Hartree
ZPE
0.082119 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.430647 Hartree
Enthalpy
-154.429703 Hartree
Free Energy
-154.460159 Hartree
C
v
13.130 cal/mol-K
Entropy
64.101 cal/mol-K
Dipole Moment
1.8093 Debye
Server
batch (388072)
CPU time
30.5 sec
Geometry Sequence Energies
Step
Energy
0
-154.071825920
1
-154.074171485
2
-154.074381074
3
-154.074312252
4
-154.074312252
5
-154.074312252
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.75154
1.15918659968
b
9.45217
0.31529045337
c
8.19446
0.27333776355
Partial Charges
Atom
Symbol
Charge
1
C
-0.482957
2
C
0.005085
3
O
-0.737661
4
H
0.434594
5
H
0.138824
6
H
0.138824
7
H
0.174885
8
H
0.153522
9
H
0.174885
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
264.8441
35.0001
2
A"
315.1510
107.6611
3
A'
425.8590
12.7472
4
A"
846.5278
0.0087
5
A'
936.3704
10.8310
6
A'
1077.9738
50.5164
7
A'
1146.1827
22.0327
8
A"
1222.3526
4.6884
9
A'
1311.5225
84.6480
10
A"
1336.0517
0.1867
11
A'
1454.8972
0.7393
12
A'
1509.4922
16.9601
13
A"
1549.3616
4.9829
14
A'
1566.1632
3.5402
15
A'
1598.2465
2.0154
16
A'
3059.5513
59.9709
17
A"
3101.5525
62.9752
18
A'
3117.4664
11.3782
19
A'
3208.7569
21.2379
20
A"
3219.8204
22.1676
21
A'
3777.9068
21.9946
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)