WebMO Job Summary
126999: H2O water, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.45952692 Hartree
ZPE
0.021291 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.435401 Hartree
Enthalpy
-76.434456 Hartree
Free Energy
-76.455881 Hartree
C
v
6.011 cal/mol-K
Entropy
45.092 cal/mol-K
Dipole Moment
2.0819 Debye
Server
class (127796)
CPU time
9.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4594226141
1
-76.4595240737
2
-76.4595269200
3
-76.4595269200
4
-76.4595269200
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
825.56322
27.53782485082
b
428.23928
14.28452479615
c
281.97312
9.40561086430
Partial Charges
Atom
Symbol
Charge
1
O
-0.544967
2
H
0.272483
3
H
0.272483
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1618.7255
79.4445
2
A1
3811.2420
7.6557
3
B2
3915.5678
58.2723
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney