WebMO Job Summary

385832: F4 F2 dimer parallel displaced 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 C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -399.157459645 Hartree
ZPE 0.004907 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -399.146083 Hartree
Enthalpy -399.145139 Hartree
Free Energy -399.187780 Hartree
Cv 14.590 cal/mol-K
Entropy 89.746 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387415)
CPU time 275.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -399.157384795  
1 -399.157388730  
2 -399.157440709  
3 -399.157420324  
4 -399.157456233  
5 -399.157457220  
6 -399.157457288  
7 -399.157457451  
8 -399.157457902  
9 -399.157458821  
10 -399.157459569  
11 -399.157459645  
12 -399.157459645  
13 -399.157459645  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.25613 0.50888971997
b 2.37386 0.07918344630
c 2.05422 0.06852140356

Partial Charges

Atom Symbol Charge
1 F -0.004019  
2 F 0.004019  
3 F 0.004019  
4 F -0.004019  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 10.1698 0.0000
2 BU 19.9568 0.0012
3 AG 26.1028 0.0000
4 AG 36.0502 0.0000
5 BU 1030.7648 0.0046
6 AG 1031.0882 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974