WebMO Job Summary
556336: H2O, 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-76.4162965278 Hartree
ZPE
0.021112 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.392350 Hartree
Enthalpy
-76.391405 Hartree
Free Energy
-76.412857 Hartree
C
v
5.997 cal/mol-K
Entropy
45.149 cal/mol-K
Dipole Moment
2.3137 Debye
Server
batch (569399)
CPU time
212.9 sec
Geometry Sequence Energies
Step
Energy
0
-76.4046086510
1
-76.4162012978
2
-76.4162958292
3
-76.4162965278
4
-76.4162965278
5
-76.4162965278
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
774.19781
25.82445919970
b
435.26358
14.51883022354
c
278.61998
9.29376215328
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1709.7979
106.7347
2
A1
3726.7659
10.1167
3
B2
3830.6531
46.0049
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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