WebMO Job Summary

112156: CN(-1), 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 CN(1-)
Symmetry C*V
Basis 6-31G(d)
RB3LYP Energy -92.8245317769 Hartree
Dipole Moment 0.5236 Debye
Server batch (114226)
CPU time 12.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 55.7776863 1.86054334629
c 55.7776863 1.86054334629

Partial Charges

Atom Symbol Charge
1 C -0.415939  
2 N -0.584061  

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 -0.24614  
2 N -0.75386  

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

NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.