WebMO Job Summary

387996: Ne2 neon dimer, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry Ne2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -257.921023373 Hartree
ZPE 0.000081 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -257.917716 Hartree
Enthalpy -257.916772 Hartree
Free Energy -257.943911 Hartree
Cv 6.950 cal/mol-K
Entropy 57.118 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (389575)
CPU time 132.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -257.920977590  
1 -257.920980942  
2 -257.921013844  
3 -257.921021296  
4 -257.921022773  
5 -257.921023340  
6 -257.921023373  
7 -257.921023373  
8 -257.921023373  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 5.3470596 0.17835870974
c 5.3470596 0.17835870974

Partial Charges

Atom Symbol Charge
1 Ne 0.000000  
2 Ne 0.000000  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SGG 35.4759 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.