WebMO Job Summary

254222: OF4I(-1) B3LYP/6-311G**, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry F4IO(1-)
Symmetry C4V
RB3LYP Energy -7394.20489626 Hartree
ZPE 0.009814 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7394.187386 Hartree
Enthalpy -7394.186441 Hartree
Free Energy -7394.227021 Hartree
Cv 24.227 cal/mol-K
Entropy 85.407 cal/mol-K
Dipole Moment 2.6821 Debye
Server batch (259569)
CPU time 462.5 sec

Geometry Sequence Energies

Step Energy  
0 -7394.17458670  
1 -7394.19779866  
2 -7394.20403663  
3 -7394.20463500  
4 -7394.20488424  
5 -7394.20489626  
6 -7394.20489626  
7 -7394.20489626  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.43582 0.08125020944
b 2.43582 0.08125020944
c 1.59857 0.05332255557

Partial Charges

Atom Symbol Charge
1 I 1.724502  
2 O -0.646642  
3 F -0.519465  
4 F -0.519465  
5 F -0.519465  
6 F -0.519465  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E 126.5586 0.9826
2 E 126.5586 0.9826
3 B2 155.7786 0.0000
4 B1 184.7803 0.0000
5 A1 248.9650 46.7109
6 E 306.4528 6.9398
7 E 306.4528 6.9398
8 B2 456.3981 0.0000
9 A1 497.2421 1.0570
10 E 523.5743 294.9934
11 E 523.5743 294.9934
12 A1 851.3871 50.6769
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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