WebMO Job Summary

395307: ArKr 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 ArKr
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -3281.30583938 Hartree
ZPE 0.000069 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3281.302533 Hartree
Enthalpy -3281.301589 Hartree
Free Energy -3281.332535 Hartree
Cv 6.952 cal/mol-K
Entropy 65.131 cal/mol-K
Dipole Moment 0.0097 Debye
Server class (396880)
CPU time 189.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3281.30502650  
1 -3281.30535714  
2 -3281.30582768  
3 -3281.30583902  
4 -3281.30583935  
5 -3281.30583938  
6 -3281.30583938  
7 -3281.30583938  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1.2019231 0.04009183913
c 1.2019231 0.04009183913

Partial Charges

Atom Symbol Charge
1 Kr -0.001863  
2 Ar 0.001863  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SG 30.4986 0.0003
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU