WebMO Job Summary
110087: H2O Water C2v NBO, 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
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-76.4089532558 Hartree
ZPE
0.021153 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.384966 Hartree
Enthalpy
-76.384022 Hartree
Free Energy
-76.405468 Hartree
C
v
5.997 cal/mol-K
Entropy
45.138 cal/mol-K
Dipole Moment
2.0951 Debye
Server
batch (112152)
CPU time
33.4 sec
Geometry Sequence Energies
Step
Energy
0
-76.4089532558
1
-76.4089532558
2
-76.4089532558
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
787.60004
26.27150947206
b
432.01236
14.41038119778
c
278.98450
9.30592123168
Partial Charges
Atom
Symbol
Charge
1
O
-0.774307
2
H
0.387153
3
H
0.387153
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1713.2819
75.7812
2
A1
3724.7726
1.6856
3
B2
3846.9439
19.3845
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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