WebMO Job Summary

254250: F4Se, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry F4Se
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -2798.69008081 Hartree
ZPE 0.009546 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2798.674999 Hartree
Enthalpy -2798.674055 Hartree
Free Energy -2798.709829 Hartree
Cv 17.794 cal/mol-K
Entropy 75.292 cal/mol-K
Dipole Moment 1.7213 Debye
Server batch (259596)
CPU time 209.4 sec

Geometry Sequence Energies

Step Energy  
0 -2798.64652712  
1 -2798.67437523  
2 -2798.68849408  
3 -2798.68898272  
4 -2798.69004932  
5 -2798.69007650  
6 -2798.69008081  
7 -2798.69008081  
8 -2798.69008081  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.14648 0.17166809447
b 3.32014 0.11074794950
c 2.69828 0.09000493268

Partial Charges

Atom Symbol Charge
1 Se 1.379076  
2 F -0.309559  
3 F -0.379979  
4 F -0.379979  
5 F -0.309559  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 148.9650 0.8660
2 B2 234.4792 11.3083
3 A1 342.9311 24.3880
4 A2 347.1426 0.0000
5 B1 381.8186 10.1544
6 A1 597.7208 0.4203
7 B1 651.5292 281.0023
8 B2 740.4944 88.1104
9 A1 745.1743 49.2372
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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