WebMO Job Summary

395302: NeAr dimer, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry ArNe
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -656.514518213 Hartree
ZPE 0.000066 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -656.511212 Hartree
Enthalpy -656.510268 Hartree
Free Energy -656.539316 Hartree
Cv 6.952 cal/mol-K
Entropy 61.136 cal/mol-K
Dipole Moment 0.0069 Debye
Server class (396875)
CPU time 96.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -656.514516930  
1 -656.514517022  
2 -656.514518213  
3 -656.514518213  
4 -656.514518213  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 3.1619949 0.10547279678
c 3.1619949 0.10547279678

Partial Charges

Atom Symbol Charge
1 Ne 0.002556  
2 Ar -0.002556  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SG 29.1447 0.0013
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.