WebMO Job Summary
385844: H2F2 HF dimer Cs empirical dispersion, 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 EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
F
2
H
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-200.9751522 Hartree
ZPE
0.021522 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-200.949254 Hartree
Enthalpy
-200.948310 Hartree
Free Energy
-200.977966 Hartree
C
v
11.992 cal/mol-K
Entropy
62.416 cal/mol-K
Dipole Moment
3.4131 Debye
Server
class (387427)
CPU time
175.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-200.975149305
1
-200.975147894
2
-200.975150273
3
-200.975151443
4
-200.975151704
5
-200.975151805
6
-200.975152055
7
-200.975152200
8
-200.975152200
9
-200.975152200
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
681.29162
22.72544227914
b
6.86113
0.22886266205
c
6.79272
0.22658075007
Partial Charges
Atom
Symbol
Charge
1
H
0.302639
2
F
-0.330236
3
F
-0.324937
4
H
0.352533
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
165.2836
24.2636
2
A'
227.8522
170.6690
3
A"
466.4529
240.8556
4
A'
604.3869
186.4597
5
A'
3935.6674
492.9896
6
A'
4047.5698
148.7486
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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