WebMO Job Summary
225148: C2H3O2(-1) acetate (acetonitrile), 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=Acetonitrile)
Method
B3LYP
Stoichiometry
C
2
H
3
O
2
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-228.709498024 Hartree
ZPE
0.048006 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.657945 Hartree
Enthalpy
-228.657001 Hartree
Free Energy
-228.687361 Hartree
C
v
10.957 cal/mol-K
Entropy
63.899 cal/mol-K
Dipole Moment
5.3130 Debye
Server
class (226152)
CPU time
221.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-228.672200467
1
-228.702670412
2
-228.708704037
3
-228.709449476
4
-228.709491449
5
-228.709498024
6
-228.709498024
7
-228.709498024
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.61853
0.38755244470
b
9.90733
0.33047295673
c
5.52969
0.18445060416
Partial Charges
Atom
Symbol
Charge
1
C
-0.378810
2
C
0.523602
3
O
-0.751925
4
O
-0.742686
5
H
0.110356
6
H
0.119731
7
H
0.119731
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-74.4431
0.0002
2
A'
444.4890
2.9677
3
A"
622.5326
10.3928
4
A'
629.1686
25.4307
5
A'
892.3766
36.1210
6
A'
1014.0487
18.1511
7
A"
1051.4268
7.9618
8
A'
1350.4099
48.6090
9
A'
1383.7702
339.1452
10
A'
1453.7651
125.7737
11
A"
1469.2624
7.8459
12
A'
1554.6023
1079.8254
13
A'
3023.5198
27.3413
14
A"
3081.3002
33.4972
15
A'
3101.5664
52.4267
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST.