WebMO Job Summary
350723: H2O - Water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-31G(d)
RHF Energy
-76.0179536924 Hartree
MP2 Energy
-76.204925735822 Hartree
ZPE
0.021399 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.180692 Hartree
Enthalpy
-76.179748 Hartree
Free Energy
-76.201200 Hartree
C
v
5.994 cal/mol-K
Entropy
45.149 cal/mol-K
Dipole Moment
2.4676 Debye
Server
batch (360059)
CPU time
18.3 sec
Geometry Sequence Energies
Step
Energy
0
-76.0180977192
1
-76.0179904251
2
-76.0179536924
3
-76.0179536924
4
-76.0179536924
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
777.16145
25.92331558921
b
433.68255
14.46609273940
c
278.35242
9.28483731235
Partial Charges
Atom
Symbol
Charge
1
O
-0.914012
2
H
0.457006
3
H
0.457006
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1732.1975
122.3165
2
A1
3770.2179
19.0327
3
B2
3890.8434
75.8946
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON