WebMO Job Summary

33219: HF, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry FH
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -100.483153793 Hartree
ZPE 0.009325 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -100.471469 Hartree
Enthalpy -100.470525 Hartree
Free Energy -100.490239 Hartree
Cv 4.968 cal/mol-K
Entropy 41.493 cal/mol-K
Dipole Moment 1.9394 Debye
Server class (33735)
CPU time 6.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -100.472052969  
1 -100.483098053  
2 -100.483153793  
3 -100.483153793  
4 -100.483153793  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 618.4486803 20.62922744708
c 618.4486803 20.62922744708

Partial Charges

Atom Symbol Charge
1 H 0.324337  
2 F -0.324337  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SG 4093.0307 122.4042
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST.