WebMO Job Summary

385836: F4 F2 dimer L-shaped 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 CS
Basis 6-311+G(2d,p)
RB3LYP Energy -399.157622965 Hartree
ZPE 0.005069 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -399.146248 Hartree
Enthalpy -399.145304 Hartree
Free Energy -399.186091 Hartree
Cv 14.575 cal/mol-K
Entropy 85.843 cal/mol-K
Dipole Moment 0.0670 Debye
Server class (387419)
CPU time 290.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -399.157622051  
1 -399.157622398  
2 -399.157622504  
3 -399.157622544  
4 -399.157622582  
5 -399.157622639  
6 -399.157622723  
7 -399.157622820  
8 -399.157622910  
9 -399.157622965  
10 -399.157622965  
11 -399.157622965  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 30.29984 1.01069387142
b 1.82702 0.06094282732
c 1.72312 0.05747709637

Partial Charges

Atom Symbol Charge
1 F 0.019234  
2 F -0.012125  
3 F -0.002459  
4 F -0.004651  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 20.6394 0.0001
2 A" 43.1589 0.0001
3 A' 49.0428 0.0207
4 A' 55.3727 0.0350
5 A' 1025.8704 0.3815
6 A' 1030.7831 0.0090
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)