WebMO Job Summary
124566: Water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-76.0533330109 Hartree
MP2 Energy
-76.289890271922 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
batch (127005)
CPU time
46.1 sec
Geometry Sequence Energies
Step
Energy
0
-76.0542004844
1
-76.0534368860
2
-76.0533330109
3
-76.0533330109
4
-76.0533330109
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
817.54072
27.27022305544
b
431.34501
14.38812079789
c
282.36539
9.41869558306
Partial Charges
Atom
Symbol
Charge
1
O
-0.566391
2
H
0.283196
3
H
0.283196
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1603.3915
78.2286
2
A1
3832.3031
11.8921
3
B2
3959.5315
72.2783
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972.