WebMO Job Summary

610691: C6N4, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C6N4
Symmetry D2H
Basis 6-31G(d)
RB3LYP Energy -447.481565462 Hartree
Dipole Moment 0.0000 Debye
Server default (2770155)
CPU time 11.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5057870 0.05022764782
b 1.2715226 0.04241342856
c 0.6893874 0.02299548843

Molecular Orbitals

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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 C -0.11380  
2 C -0.11380  
3 C 0.26341  
4 N -0.20651  
5 C 0.26341  
6 N -0.20651  
7 C 0.26341  
8 N -0.20651  
9 C 0.26341  
10 N -0.20651  

Natural Atomic Orbitals

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Orbital Description Occupancy Energy Actions

Natural Hybrid Orbitals

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Orbital Description Occupancy Energy Actions

Natural Bond Orbitals

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Orbital Description NHOs Occupancy Energy Actions

Quote

A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY