WebMO Job Summary
384991: H2O water (toluene 383), 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=toluene) Temperature=383
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.4630980859 Hartree
ZPE
0.021251 Hartree
Conditions
383.000K, 1.00000 atm
Internal Energy
-76.438192 Hartree
Enthalpy
-76.436979 Hartree
Free Energy
-76.465734 Hartree
C
v
6.131 cal/mol-K
Entropy
47.113 cal/mol-K
Dipole Moment
2.2066 Debye
Server
class (386574)
CPU time
160.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4630958725
1
-76.4630980859
2
-76.4630980859
3
-76.4630980859
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
820.27532
27.36143949292
b
428.97339
14.30901206994
c
281.67032
9.39551054350
Partial Charges
Atom
Symbol
Charge
1
O
-0.576375
2
H
0.288187
3
H
0.288187
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1618.3622
92.2334
2
A1
3806.4068
14.4975
3
B2
3903.2493
80.1915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.