WebMO Job Summary

385834: F4 F2 dimer cross with empirical dispersion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry F4
Symmetry D2
Basis 6-311+G(2d,p)
RB3LYP Energy -399.157476336 Hartree
ZPE 0.004984 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -399.146096 Hartree
Enthalpy -399.145152 Hartree
Free Energy -399.185746 Hartree
Cv 14.583 cal/mol-K
Entropy 85.437 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387417)
CPU time 289.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -399.157303683  
1 -399.157457524  
2 -399.157462583  
3 -399.157463739  
4 -399.157470779  
5 -399.157447980  
6 -399.157475070  
7 -399.157475156  
8 -399.157475232  
9 -399.157475474  
10 -399.157475929  
11 -399.157476264  
12 -399.157476336  
13 -399.157476336  
14 -399.157476336  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.58253 0.45306443300
b 2.35574 0.07857902816
c 2.35472 0.07854500462

Partial Charges

Atom Symbol Charge
1 F 0.000000  
2 F -0.000000  
3 F 0.000000  
4 F 0.000000  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 17.9233 0.0000
2 A 35.4163 0.0000
3 B1 36.1744 0.0017
4 B2 36.1945 0.0018
5 B3 1030.9218 0.0064
6 A 1031.1740 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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