WebMO Job Summary
350724: H3O(+1) Hydronium, 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
H
3
O(1+)
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-76.4124841306 Hartree
MP2 Energy
-76.599722198313 Hartree
ZPE
0.035263 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.561600 Hartree
Enthalpy
-76.560656 Hartree
Free Energy
-76.583612 Hartree
C
v
6.287 cal/mol-K
Entropy
48.316 cal/mol-K
Dipole Moment
2.1333 Debye
Server
batch (360060)
CPU time
23.8 sec
Geometry Sequence Energies
Step
Energy
0
-76.4121362490
1
-76.4127155147
2
-76.4124769326
3
-76.4124841306
4
-76.4124841306
5
-76.4124841306
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
316.54624
10.55884601340
b
316.39624
10.55384255197
c
193.88385
6.46726909988
Partial Charges
Atom
Symbol
Charge
1
O
-0.765836
2
H
0.588571
3
H
0.588568
4
H
0.588697
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
1117.7271
550.3289
2
A
1749.1308
132.4050
3
A
1753.6808
132.1788
4
A
3554.9369
83.5930
5
A
3646.1818
529.5891
6
A
3657.1197
533.9714
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI