WebMO Job Summary

265158: Acetone, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C3H6O
Symmetry C2V
Basis 6-31G(d)
RHF Energy -191.959714426 Hartree
MP2 Energy -192.52390492962 Hartree
Dipole Moment 3.3228 Debye
Server batch (273027)
CPU time 2.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.0332098 0.33467185489
b 8.5297204 0.28452084675
c 4.8897280 0.16310376961

Partial Charges

Atom Symbol Charge
1 C -0.574497  
2 C 0.530320  
3 C -0.574497  
4 H 0.210674  
5 H 0.183746  
6 H 0.183746  
7 O -0.537658  
8 H 0.183746  
9 H 0.183746  
10 H 0.210674  

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 -0.73688  
2 C 0.68040  
3 C -0.73688  
4 H 0.24792  
5 H 0.23388  
6 H 0.23388  
7 O -0.63803  
8 H 0.23388  
9 H 0.23388  
10 H 0.24792  

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

CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON