WebMO Job Summary

402252: PCl3F2 (eq,eq), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl3F2P
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -1921.68129997 Hartree
ZPE 0.011473 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1921.662715 Hartree
Enthalpy -1921.661770 Hartree
Free Energy -1921.702076 Hartree
Cv 22.934 cal/mol-K
Entropy 84.830 cal/mol-K
Dipole Moment 0.6815 Debye
Server batch (413422)
CPU time 261.9 sec

Geometry Sequence Energies

Step Energy  
0 -1921.54299817  
1 -1921.58510699  
2 -1921.65620098  
3 -1921.67092343  
4 -1921.68072416  
5 -1921.68122909  
6 -1921.68129776  
7 -1921.68129929  
8 -1921.68129997  
9 -1921.68129997  
10 -1921.68129997  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.13587 0.07124495440
b 1.30883 0.04365786947
c 1.05633 0.03523537607

Partial Charges

Atom Symbol Charge
1 P 1.025576  
2 Cl -0.067866  
3 Cl -0.226085  
4 Cl -0.226085  
5 F -0.252771  
6 F -0.252771  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 105.0070 0.4385
2 B1 111.7351 0.0514
3 B2 259.6918 0.8376
4 A1 304.4016 1.5599
5 B1 306.4243 7.2681
6 A1 331.2968 7.9554
7 A2 372.3237 0.0000
8 B2 428.2036 0.1479
9 A1 496.7270 72.0777
10 B2 536.3359 542.9202
11 A1 821.6986 163.6168
12 B1 962.0547 160.2489
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE