WebMO Job Summary
262091: C2H5O(-1) ethoxide (EtOH), 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 SCRF=(PCM,Solvent=ethanol)
Method
B3LYP
Stoichiometry
C
2
H
5
O(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-154.589605951 Hartree
ZPE
0.065111 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.520684 Hartree
Enthalpy
-154.519740 Hartree
Free Energy
-154.549441 Hartree
C
v
11.765 cal/mol-K
Entropy
62.511 cal/mol-K
Dipole Moment
6.0630 Debye
Server
class (263036)
CPU time
522.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-154.581376146
1
-154.587524904
2
-154.589424605
3
-154.589594805
4
-154.589605397
5
-154.589605951
6
-154.589605951
7
-154.589605951
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
38.48296
1.28365337329
b
9.54535
0.31839860361
c
8.45204
0.28192970752
Partial Charges
Atom
Symbol
Charge
1
C
-0.274152
2
C
-0.052320
3
O
-0.985630
4
H
0.021376
5
H
0.021376
6
H
0.083693
7
H
0.092829
8
H
0.092829
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
290.1814
2.5831
2
A'
431.8430
18.1941
3
A"
790.3741
0.3616
4
A'
853.8127
26.4281
5
A'
1029.6766
215.5502
6
A'
1125.3388
230.9997
7
A"
1160.5450
1.5282
8
A"
1280.0544
3.8061
9
A'
1362.3013
17.3808
10
A'
1374.9822
75.9014
11
A"
1463.9184
6.1885
12
A'
1469.9130
15.7690
13
A'
1493.9541
7.4682
14
A"
2679.2957
407.3789
15
A'
2716.5814
549.7129
16
A'
2975.8167
89.3365
17
A'
3033.5824
117.9671
18
A"
3048.3621
102.8702
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU