WebMO Job Summary

402249: PCl4F (equat), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl4FP
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -2282.01874444 Hartree
ZPE 0.009876 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2282.001239 Hartree
Enthalpy -2282.000295 Hartree
Free Energy -2282.042085 Hartree
Cv 24.235 cal/mol-K
Entropy 87.954 cal/mol-K
Dipole Moment 0.7292 Debye
Server batch (413419)
CPU time 221.8 sec

Geometry Sequence Energies

Step Energy  
0 -2281.95214516  
1 -2281.98113299  
2 -2282.01349611  
3 -2282.01640127  
4 -2282.01759146  
5 -2282.01873169  
6 -2282.01874444  
7 -2282.01874444  
8 -2282.01874444  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.48811 0.04963800657
b 1.14591 0.03822344323
c 0.93441 0.03116856262

Partial Charges

Atom Symbol Charge
1 P 0.728827  
2 Cl -0.038832  
3 Cl -0.202275  
4 Cl -0.202275  
5 F -0.246613  
6 Cl -0.038832  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2 95.4114 0.7402
2 A1 97.5082 0.1929
3 A2 249.5667 0.0000
4 A1 273.6270 1.3995
5 B1 274.2861 2.1417
6 B2 284.0395 3.8477
7 A1 304.4437 8.4256
8 B1 406.3382 0.0974
9 A1 418.8760 16.4914
10 B1 483.1883 424.8177
11 B2 576.8829 222.2023
12 A1 870.6810 144.9091
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP