WebMO Job Summary

254213: F2Xe, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry F2Xe
Symmetry D*H
RB3LYP Energy -7427.7982936 Hartree
ZPE 0.003929 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7427.790713 Hartree
Enthalpy -7427.789769 Hartree
Free Energy -7427.818846 Hartree
Cv 10.501 cal/mol-K
Entropy 61.198 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (259560)
CPU time 2251 sec

Geometry Sequence Energies

Step Energy  
0 -7427.79504574  
1 -7427.79806596  
2 -7427.79829360  
3 -7427.79829360  
4 -7427.79829360  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 3.4374814 0.11466203730
c 3.4374814 0.11466203730

Partial Charges

Atom Symbol Charge
1 Xe 0.081805  
2 F -0.040903  
3 F -0.040903  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 PIU 244.2307 14.7661
2 PIU 244.2307 14.7661
3 SGG 592.6046 0.0000
4 SGU 643.6020 259.1435
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN