WebMO Job Summary

379829: BrI, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry BrI
Symmetry C*V
RB3LYP Energy -9493.68118719 Hartree
Dipole Moment 0.7352 Debye
Server batch (391014)
CPU time 26.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1.6204450 0.05405222702
c 1.6204450 0.05405222702

Partial Charges

Atom Symbol Charge
1 I 0.098437  
2 Br -0.098437  

Molecular Orbitals

Display Range - / 106  
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 I 0.12950  
2 Br -0.12950  

Natural Atomic Orbitals

Display Range - / 106  
Orbital Description Occupancy Energy Actions

Natural Hybrid Orbitals

Display Range - / 106  
Orbital Description Occupancy Energy Actions

Natural Bond Orbitals

Display Range - / 106  
Orbital Description NHOs Occupancy Energy Actions

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