WebMO Job Summary

112108: C2H4 ethylene, 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 C2H4
Symmetry D2H
Basis 6-31G(d)
RB3LYP Energy -78.5874582996 Hartree
Dipole Moment 0.0000 Debye
Server batch (114178)
CPU time 13.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 146.9569421 4.90195594247
b 30.0422186 1.00210054651
c 24.9431272 0.83201316559

Partial Charges

Atom Symbol Charge
1 C -0.285447  
2 C -0.285447  
3 H 0.142724  
4 H 0.142724  
5 H 0.142724  
6 H 0.142724  

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 -0.43156  
2 C -0.43156  
3 H 0.21578  
4 H 0.21578  
5 H 0.21578  
6 H 0.21578  

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

ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER