WebMO Job Summary
370569: H3O(+1) H2O, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
H
3
O(1+)
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.8555566369 Hartree
ZPE
0.034943 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.817737 Hartree
Enthalpy
-76.816793 Hartree
Free Energy
-76.838706 Hartree
C
v
6.435 cal/mol-K
Entropy
46.120 cal/mol-K
Dipole Moment
1.8111 Debye
Server
class (371972)
CPU time
27.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.8552192198
1
-76.8555096773
2
-76.8555527024
3
-76.8555563329
4
-76.8555566369
5
-76.8555566369
6
-76.8555566369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
325.25201
10.84923924270
b
325.25201
10.84923924270
c
194.52613
6.48869325458
Partial Charges
Atom
Symbol
Charge
1
O
-0.205682
2
H
0.401894
3
H
0.401894
4
H
0.401894
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
981.3610
497.3436
2
E
1689.2370
123.2580
3
E
1698.7707
123.5756
4
?A
3608.3415
60.0879
5
?A
3677.5598
482.4571
6
?A
3682.9868
485.6774
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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Everything starts as somebody's daydream. -- Larry Niven