WebMO Job Summary

387997: Ar2 argon 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 Ar2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -1055.10814638 Hartree
ZPE 0.000077 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1055.104840 Hartree
Enthalpy -1055.103895 Hartree
Free Energy -1055.133124 Hartree
Cv 6.951 cal/mol-K
Entropy 61.517 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (389576)
CPU time 193.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1055.10103169  
1 -1055.10458951  
2 -1055.10802483  
3 -1055.10807915  
4 -1055.10811157  
5 -1055.10811098  
6 -1055.10814151  
7 -1055.10814612  
8 -1055.10814638  
9 -1055.10814638  
10 -1055.10814638  
11 -1055.10814638  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1.7409060 0.05807037347
c 1.7409060 0.05807037347

Partial Charges

Atom Symbol Charge
1 Ar -0.000000  
2 Ar -0.000000  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SGG 33.6480 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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