WebMO Job Summary

385837: F4 F2 dimer linear 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 D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -399.157230207 Hartree
ZPE 0.005055 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -399.145375 Hartree
Enthalpy -399.144431 Hartree
Free Energy -399.185010 Hartree
Cv 15.573 cal/mol-K
Entropy 85.405 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387420)
CPU time 328.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -399.157157184  
1 -399.157158518  
2 -399.157163137  
3 -399.157174680  
4 -399.157099239  
5 -399.157203816  
6 -399.157228606  
7 -399.157215180  
8 -399.157230137  
9 -399.157230194  
10 -399.157230207  
11 -399.157230207  
12 -399.157230207  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1.2975425 0.04328135900
c 1.2975425 0.04328135900

Partial Charges

Atom Symbol Charge
1 F 0.006107  
2 F -0.006107  
3 F 0.006107  
4 F -0.006107  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SGG 26.1715 0.0000
2 PIU 27.0778 0.0000
3 PIU 27.0778 0.0000
4 PIG 37.9610 0.0000
5 PIG 37.9610 0.0000
6 SGU 1030.9441 0.0132
7 SGG 1031.8015 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.