WebMO Job Summary
556374: H3O(+1) hydronium in water, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
3
O(1+)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-76.689084819 Hartree
ZPE
0.034307 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.651888 Hartree
Enthalpy
-76.650944 Hartree
Free Energy
-76.672898 Hartree
C
v
6.530 cal/mol-K
Entropy
46.206 cal/mol-K
Dipole Moment
1.6770 Debye
Server
batch (569437)
CPU time
98.7 sec
Geometry Sequence Energies
Step
Energy
0
-76.6810853138
1
-76.6887197944
2
-76.6890510321
3
-76.6890843324
4
-76.6890848190
5
-76.6890848190
6
-76.6890848190
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
323.72710
10.79837372026
b
323.72710
10.79837372026
c
186.88487
6.23380825678
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
902.0128
530.6129
2
E
1710.2102
117.6502
3
E
1710.2102
117.6500
4
A1
3515.1325
52.3474
5
E
3610.6529
493.6553
6
E
3610.6529
493.6547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING.