WebMO Job Summary

402292: PClF4 (axial), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry ClF4P
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -1201.01073071 Hartree
ZPE 0.014920 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1200.989777 Hartree
Enthalpy -1200.988833 Hartree
Free Energy -1201.025575 Hartree
Cv 20.110 cal/mol-K
Entropy 77.330 cal/mol-K
Dipole Moment 0.3940 Debye
Server batch (413462)
CPU time 327.7 sec

Geometry Sequence Energies

Step Energy  
0 -1200.68923977  
1 -1200.74964468  
2 -1200.85281248  
3 -1200.87280583  
4 -1200.92447387  
5 -1201.00354394  
6 -1200.99230940  
7 -1201.00937962  
8 -1201.01006780  
9 -1201.01071369  
10 -1201.01072595  
11 -1201.01073071  
12 -1201.01073071  
13 -1201.01073071  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.58055 0.11943429211
b 1.93954 0.06469609052
c 1.93954 0.06469609052

Partial Charges

Atom Symbol Charge
1 P 1.357129  
2 F -0.263098  
3 F -0.315779  
4 Cl -0.252054  
5 F -0.263098  
6 F -0.263098  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E 146.3225 0.0026
2 E 146.3244 0.0025
3 E 361.6278 7.5187
4 E 361.6300 7.5195
5 A1 400.7830 12.2557
6 E 489.4561 16.8875
7 E 489.4606 16.8913
8 A1 535.2682 157.4618
9 A1 729.4458 4.5054
10 A1 882.7698 366.1812
11 E 1003.0860 216.2891
12 E 1003.0953 216.2844
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS