WebMO Job Summary
385838: F4 F2 dimer T-shaped with 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
4
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-399.157477428 Hartree
ZPE
0.004928 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-399.147048 Hartree
Enthalpy
-399.146104 Hartree
Free Energy
-399.184170 Hartree
C
v
12.600 cal/mol-K
Entropy
80.117 cal/mol-K
Dipole Moment
0.0442 Debye
Server
class (387421)
CPU time
182.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-399.065560814
1
-399.090164727
2
-399.135088942
3
-399.103956061
4
-399.157469685
5
-399.157477428
6
-399.157477428
7
-399.157477428
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
27.14527
0.90546874265
b
1.90135
0.06342220924
c
1.77689
0.05927067051
Partial Charges
Atom
Symbol
Charge
1
F
0.002994
2
F
0.002994
3
F
-0.007320
4
F
0.001331
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B2
-40.1946
0.0008
2
B2
28.2354
0.0016
3
B1
30.6841
0.0000
4
A1
44.8904
0.0046
5
A1
1028.9672
0.0906
6
A1
1030.3938
0.0014
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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