WebMO Job Summary

286488: CHCl3, 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 CHCl3
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -1419.27912106 Hartree
Dipole Moment 1.2758 Debye
Server batch (294258)
CPU time 2.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.1972611 0.10664915059
b 3.1972611 0.10664915059
c 1.6570952 0.05527474610

Partial Charges

Atom Symbol Charge
1 C -0.396792  
2 Cl 0.039846  
3 Cl 0.039846  
4 H 0.277253  
5 Cl 0.039846  

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 -0.34148  
2 Cl 0.01930  
3 Cl 0.01930  
4 H 0.28359  
5 Cl 0.01930  

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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