WebMO Job Summary
395341: H3O(+1), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
H
3
O(1+)
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.7316326505 Hartree
ZPE
0.034400 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.694329 Hartree
Enthalpy
-76.693385 Hartree
Free Energy
-76.715337 Hartree
C
v
6.618 cal/mol-K
Entropy
46.202 cal/mol-K
Dipole Moment
1.4933 Debye
Server
class (396914)
CPU time
148.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.7217658284
1
-76.7311410920
2
-76.7315680623
3
-76.7316312921
4
-76.7316326505
5
-76.7316326505
6
-76.7316326505
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
329.11191
10.97799164781
b
329.11191
10.97799164781
c
188.24931
6.27932107618
Partial Charges
Atom
Symbol
Charge
1
O
-0.205866
2
H
0.401955
3
H
0.401955
4
H
0.401955
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
845.6512
475.5864
2
E
1681.9807
115.0350
3
E
1681.9807
115.0344
4
A1
3570.1429
38.4878
5
E
3660.1432
478.4022
6
E
3660.1433
478.4017
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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