WebMO Job Summary

609282: Aluminum hydride, 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 AlH4(1-)
Symmetry TD
Basis 6-31G(d)
RB3LYP Energy -244.829193122 Hartree
Dipole Moment 0.0000 Debye
Server default (2753895)
CPU time 2.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 83.5758507 2.78779030192
b 83.5758507 2.78779030192
c 83.5758507 2.78779030192

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 Al 0.49977  
2 H -0.37494  
3 H -0.37494  
4 H -0.37494  
5 H -0.37494  

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

THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT