WebMO Job Summary
350731: Acetate anion, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
2
H
3
O
2
(1-)
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-227.329805557 Hartree
MP2 Energy
-227.94358397311 Hartree
ZPE
0.049862 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-227.889356 Hartree
Enthalpy
-227.888412 Hartree
Free Energy
-227.921138 Hartree
C
v
12.721 cal/mol-K
Entropy
68.878 cal/mol-K
Dipole Moment
5.0629 Debye
Server
batch (360067)
CPU time
104.6 sec
Geometry Sequence Energies
Step
Energy
0
-227.327071332
1
-227.329846819
2
-227.327220185
3
-227.329843861
4
-227.329805557
5
-227.329805557
6
-227.329805557
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.38033
0.37960694795
b
9.95329
0.33200601731
c
5.48980
0.18312001698
Partial Charges
Atom
Symbol
Charge
1
C
-0.571367
2
C
0.722616
3
O
-0.812756
4
O
-0.811150
5
H
0.152158
6
H
0.163657
7
H
0.156842
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
44.9567
0.3390
2
A
445.6923
1.5888
3
A
615.2948
12.6271
4
A
650.3047
27.4486
5
A
914.1684
37.7064
6
A
1043.4895
9.3007
7
A
1074.9196
8.6769
8
A
1389.1302
56.6942
9
A
1442.6337
285.6088
10
A
1528.7597
32.7841
11
A
1540.3748
4.5644
12
A
1723.0062
676.3641
13
A
3095.4603
18.3577
14
A
3177.5775
39.6501
15
A
3200.9740
53.1024
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE