WebMO Job Summary

410761: C6H5Cl chlorobenzene, 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 C6H5Cl
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -691.844966713 Hartree
Dipole Moment 1.9272 Debye
Server batch (421928)
CPU time 16.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6704476 0.18914577231
b 1.5564237 0.05191670632
c 1.2212227 0.04073560450

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 -0.22346  
2 C -0.23989  
3 C -0.22346  
4 C -0.24978  
5 C -0.04010  
6 C -0.24978  
7 H 0.25441  
8 Cl -0.01241  
9 H 0.25441  
10 H 0.24394  
11 H 0.24219  
12 H 0.24394  

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

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