WebMO Job Summary

402290: PCl2F3 (aae), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl2F3P
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -1561.35284894 Hartree
ZPE 0.013380 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1561.333073 Hartree
Enthalpy -1561.332128 Hartree
Free Energy -1561.370490 Hartree
Cv 21.287 cal/mol-K
Entropy 80.739 cal/mol-K
Dipole Moment 0.3630 Debye
Server batch (413460)
CPU time 276.5 sec

Geometry Sequence Energies

Step Energy  
0 -1561.11849061  
1 -1561.16786933  
2 -1561.25153797  
3 -1561.34766225  
4 -1561.34650160  
5 -1561.35231419  
6 -1561.35260433  
7 -1561.35284135  
8 -1561.35284678  
9 -1561.35284797  
10 -1561.35284894  
11 -1561.35284894  
12 -1561.35284894  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.46772 0.08231427890
b 1.56870 0.05232619961
c 1.53211 0.05110568859

Partial Charges

Atom Symbol Charge
1 P 1.133967  
2 Cl -0.114705  
3 F -0.325449  
4 F -0.325449  
5 F -0.253659  
6 Cl -0.114705  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 112.1562 0.0391
2 B2 154.8932 0.4605
3 B1 324.9618 3.8384
4 A2 343.1849 0.0000
5 A1 389.0416 0.7539
6 B2 407.1129 10.3502
7 A1 474.0729 47.7111
8 B1 485.6316 11.7968
9 B2 641.8394 375.4023
10 A1 676.0455 0.0431
11 A1 913.3439 198.2230
12 B1 950.8547 280.1389
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL.