WebMO Job Summary
262092: C2H6O ethanol (EtOH), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method
B3LYP
Stoichiometry
C
2
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-155.103528596 Hartree
ZPE
0.079405 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-155.019770 Hartree
Enthalpy
-155.018825 Hartree
Free Energy
-155.049581 Hartree
C
v
13.665 cal/mol-K
Entropy
64.731 cal/mol-K
Dipole Moment
2.1146 Debye
Server
class (263037)
CPU time
498 sec
Geometry Sequence Energies
Step
Energy (au)
0
-155.095056065
1
-155.103142565
2
-155.103477989
3
-155.103526745
4
-155.103528596
5
-155.103528596
6
-155.103528596
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
35.29231
1.17722474526
b
9.25849
0.30882998398
c
8.07644
0.26940104010
Partial Charges
Atom
Symbol
Charge
1
C
-0.351685
2
C
-0.019852
3
O
-0.504703
4
H
0.295092
5
H
0.107721
6
H
0.107721
7
H
0.125036
8
H
0.120335
9
H
0.120335
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
235.1340
92.5581
2
A"
271.9772
89.3749
3
A'
414.8724
16.5868
4
A"
817.9872
0.5886
5
A'
887.0127
25.6460
6
A'
1025.2729
103.5190
7
A'
1081.4966
31.6972
8
A"
1174.4285
5.0802
9
A'
1260.9681
88.1060
10
A"
1297.6248
0.0432
11
A'
1400.7858
3.8700
12
A'
1444.4594
14.7547
13
A"
1473.8664
9.9261
14
A'
1487.5439
4.3994
15
A'
1519.8567
2.6041
16
A'
2997.1837
82.5681
17
A"
3025.3210
51.2695
18
A'
3028.6662
23.8197
19
A"
3093.3483
59.9113
20
A'
3094.9073
41.2239
21
A'
3822.0897
57.0336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN