WebMO Job Summary
556502: C2H5O(-1) ethoxide in water, 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=Water) Geom=Connectivity
Stoichiometry
C
2
H
5
O(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-154.593060789 Hartree
ZPE
0.065183 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.524072 Hartree
Enthalpy
-154.523128 Hartree
Free Energy
-154.552820 Hartree
C
v
11.758 cal/mol-K
Entropy
62.492 cal/mol-K
Dipole Moment
6.1639 Debye
Server
batch (569565)
CPU time
748.9 sec
Geometry Sequence Energies
Step
Energy
0
-154.591336192
1
-154.592636297
2
-154.593029967
3
-154.593059439
4
-154.593060789
5
-154.593060789
6
-154.593060789
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
38.47192
1.28328511853
b
9.53865
0.31817511567
c
8.44613
0.28173257114
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
293.9729
2.7306
2
A'
431.4027
18.7556
3
A"
789.9803
0.2705
4
A'
854.9626
27.1490
5
A'
1030.2141
222.7704
6
A'
1122.9380
223.3728
7
A"
1160.1903
1.5166
8
A"
1280.3454
3.6181
9
A'
1362.8384
17.0638
10
A'
1374.5728
75.2579
11
A"
1464.3954
6.5406
12
A'
1470.1723
15.4849
13
A'
1494.4235
6.9961
14
A"
2691.3004
398.6114
15
A'
2725.8385
542.5799
16
A'
2978.4231
85.6424
17
A'
3036.0495
119.0188
18
A"
3049.8231
104.5467
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KINETICS FACT --------- = ------- MECHANISM FICTION