WebMO Job Summary

53789: C3H6O acetone, 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 C3H6O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -193.155694571 Hartree
Dipole Moment 2.8156 Debye
Server batch (55229)
CPU time 20.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.0928717 0.33666196166
b 8.4482666 0.28180384044
c 4.8764313 0.16266023944

Partial Charges

Atom Symbol Charge
1 C -0.526112  
2 C 0.452778  
3 C -0.526112  
4 H 0.180388  
5 H 0.166237  
6 H 0.166237  
7 O -0.426281  
8 H 0.180388  
9 H 0.166237  
10 H 0.166237  

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 -0.76942  
2 C 0.57507  
3 C -0.76942  
4 H 0.25611  
5 H 0.24718  
6 H 0.24718  
7 O -0.53716  
8 H 0.25611  
9 H 0.24718  
10 H 0.24718  

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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