WebMO Job Summary

610672: C4H6, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N PBEPBE/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C4H6
Symmetry C2V
Basis 6-31G(d)
RPBE-PBE Energy -155.752106721 Hartree
Dipole Moment 0.1299 Debye
Server default (2770076)
CPU time 7.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.8280800 0.42789868983
b 12.2773176 0.40952723367
c 6.8760805 0.22936135705

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 -0.49243  
2 C -0.22547  
3 C -0.22547  
4 C -0.49243  
5 H 0.24600  
6 H 0.24600  
7 H 0.22590  
8 H 0.22590  
9 H 0.24600  
10 H 0.24600  

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

EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR