WebMO Job Summary
567353: 9. H2O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RHF Energy
-76.0533329842 Hartree
MP2 Energy
-76.289890272343 Hartree
ZPE
0.021404 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.265651 Hartree
Enthalpy
-76.264706 Hartree
Free Energy
-76.286132 Hartree
C
v
6.014 cal/mol-K
Entropy
45.093 cal/mol-K
Dipole Moment
2.1625 Debye
Server
chem344 (2213652)
CPU time
30.5 sec
Geometry Sequence Energies
Step
Energy
0
-76.0542006043
1
-76.0534369334
2
-76.0533329842
3
-76.0533329842
4
-76.0533329842
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
817.53776
27.27012432047
b
431.34558
14.38813981104
c
282.36529
9.41869224742
Partial Charges
Atom
Symbol
Charge
1
O
-0.566391
2
H
0.283195
3
H
0.283195
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1603.3932
78.2282
2
A1
3832.3004
11.8921
3
B2
3959.5278
72.2777
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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