WebMO Job Summary
402049: H2O in MeOH, 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 SCRF=(PCM,Solvent=Methanol) Geom=Conne
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.4668770253 Hartree
ZPE
0.021207 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.442834 Hartree
Enthalpy
-76.441890 Hartree
Free Energy
-76.463321 Hartree
C
v
6.011 cal/mol-K
Entropy
45.104 cal/mol-K
Dipole Moment
2.3403 Debye
Server
batch (413219)
CPU time
13 sec
Geometry Sequence Energies
Step
Energy
0
-76.4668654827
1
-76.4668770253
2
-76.4668770253
3
-76.4668770253
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
813.42972
27.13309485591
b
430.09177
14.34631721122
c
281.33766
9.38441420031
Partial Charges
Atom
Symbol
Charge
1
O
-0.608780
2
H
0.304390
3
H
0.304390
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1617.4366
106.8813
2
A1
3800.9252
24.5864
3
B2
3890.4543
104.9949
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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