WebMO Job Summary

485851: dimethyl ether C2H6O, 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 C2H6O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -155.025051461 Hartree
Dipole Moment 1.2738 Debye
Server batch (498882)
CPU time 5.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 39.1640700 1.30637275738
b 10.0120480 0.33396597322
c 8.8736258 0.29599229611

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 -0.30970  
2 O -0.56149  
3 C -0.30970  
4 H 0.21875  
5 H 0.18585  
6 H 0.18585  
7 H 0.21875  
8 H 0.18585  
9 H 0.18585  

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

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