WebMO Job Summary

110110: F4Xe opt B3LYP/ATZP, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry F4Xe
Symmetry D4H
RB3LYP Energy -7627.49146326 Hartree
ZPE 0.008421 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7627.477011 Hartree
Enthalpy -7627.476066 Hartree
Free Energy -7627.512308 Hartree
Cv 18.714 cal/mol-K
Entropy 76.278 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (112175)
CPU time 3206.9 sec

Geometry Sequence Energies

Step Energy  
0 -7627.47529193  
1 -7627.49097255  
2 -7627.49146326  
3 -7627.49146326  
4 -7627.49146326  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.55208 0.11848463513
b 3.55208 0.11848463513
c 1.77604 0.05924231756

Partial Charges

Atom Symbol Charge
1 Xe -0.143568  
2 F 0.035892  
3 F 0.035892  
4 F 0.035892  
5 F 0.035892  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2U 178.1398 0.0000
2 EU 190.3021 1.0014
3 EU 190.3021 1.0014
4 B2G 250.6584 0.0000
5 A2U 301.6500 32.3980
6 B1G 602.2959 0.0000
7 A1G 636.9290 0.0000
8 EU 673.0911 290.5636
9 EU 673.0911 290.5636
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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