WebMO Job Summary
61837: C2H5O(-1)-Ethoxide, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
5
O(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-154.397511624 Hartree
ZPE
0.064141 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.329559 Hartree
Enthalpy
-154.328615 Hartree
Free Energy
-154.358304 Hartree
C
v
11.711 cal/mol-K
Entropy
62.485 cal/mol-K
Dipole Moment
3.1967 Debye
Server
class (62629)
CPU time
45.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-154.384506305
1
-154.394245844
2
-154.397089885
3
-154.397476117
4
-154.397507894
5
-154.397511624
6
-154.397511624
7
-154.397511624
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
38.31912
1.27818825916
b
9.65825
0.32216454224
c
8.54302
0.28496447366
Partial Charges
Atom
Symbol
Charge
1
C
-0.404569
2
C
0.151262
3
O
-0.735210
4
H
-0.087199
5
H
-0.087199
6
H
0.071116
7
H
0.071116
8
H
0.020682
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
292.33 (304.5123)
1.3716
2
A'
398.13 (414.7176)
6.6623
3
A"
740.04 (770.8714)
3.8184
4
A'
754.86 (786.3140)
20.0026
5
A'
1008.89 (1050.9281)
36.9174
6
A"
1156.12 (1204.2868)
11.5048
7
A"
1229.19 (1280.4036)
14.1061
8
A'
1230.07 (1281.3259)
115.4978
9
A'
1304.95 (1359.3232)
0.9641
10
A'
1381.05 (1438.5898)
142.6185
11
A"
1432.30 (1491.9784)
0.2643
12
A'
1450.93 (1511.3872)
24.2270
13
A'
1498.43 (1560.8695)
111.9480
14
A"
2193.37 (2284.7607)
712.8214
15
A'
2324.81 (2421.6758)
545.4971
16
A'
2811.07 (2928.1990)
156.7023
17
A'
2898.10 (3018.8517)
123.4775
18
A"
2923.65 (3045.4715)
123.3292
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft