WebMO Job Summary
96899: 2. H3O(+1), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
H
3
O(1+)
Symmetry
C3V
Basis
CC-pVTZ
RM062X Energy
-76.7014895269 Hartree
ZPE
0.034414 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.664157 Hartree
Enthalpy
-76.663213 Hartree
Free Energy
-76.685176 Hartree
C
v
6.711 cal/mol-K
Entropy
46.225 cal/mol-K
Dipole Moment
1.3972 Debye
Server
batch (98408)
CPU time
169.8 sec
Geometry Sequence Energies
Step
Energy
0
-76.6905145020
1
-76.7008956502
2
-76.7013876842
3
-76.7014873678
4
-76.7014895269
5
-76.7014895269
6
-76.7014895269
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
332.87918
11.10365424870
b
332.87918
11.10365424870
c
187.51233
6.25473806949
Partial Charges
Atom
Symbol
Charge
1
O
-0.081255
2
H
0.360418
3
H
0.360418
4
H
0.360418
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
791.9253
488.3650
2
E
1659.2456
111.0696
3
E
1659.2586
111.2540
4
A1
3602.3098
37.3851
5
E
3696.5821
532.8079
6
E
3696.6578
534.1553
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.