WebMO Job Summary

103398: Br2, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry Br2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -5143.39911208 Hartree
Dipole Moment 0.0000 Debye
Server batch (104944)
CPU time 16.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 2.3757062 0.07924502891
c 2.3757062 0.07924502891

Partial Charges

Atom Symbol Charge
1 Br 0.000000  
2 Br 0.000000  

Molecular Orbitals

Display Range - / 60  
Orbital Symmetry Occupancy Energy Actions
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Br 0.00000  
2 Br 0.00000  

Natural Atomic Orbitals

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Orbital Description Occupancy Energy Actions

Natural Hybrid Orbitals

Display Range - / 60  
Orbital Description Occupancy Energy Actions

Natural Bond Orbitals

Display Range - / 60  
Orbital Description NHOs Occupancy Energy Actions

Quote

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