WebMO Job Summary
350869: Hydroxide, 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
HO(1-)
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-75.4638366165 Hartree
MP2 Energy
-75.650337042869 Hartree
ZPE
0.008412 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-75.639564 Hartree
Enthalpy
-75.638620 Hartree
Free Energy
-75.658194 Hartree
C
v
4.968 cal/mol-K
Entropy
41.198 cal/mol-K
Dipole Moment
1.7549 Debye
Server
batch (360207)
CPU time
18.9 sec
Geometry Sequence Energies
Step
Energy
0
-75.4571897073
1
-75.4636052223
2
-75.4638366165
3
-75.4638366165
4
-75.4638366165
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
562.3266178
18.75719694723
c
562.3266178
18.75719694723
Partial Charges
Atom
Symbol
Charge
1
O
-1.267302
2
H
0.267302
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
3692.5531
135.7443
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce