WebMO Job Summary

152755: C4H8O, 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 C4H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -232.429116671 Hartree
Dipole Moment 1.9689 Debye
Server batch (155199)
CPU time 29.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.4705352 0.21583382194
b 5.5043343 0.18360482904
c 3.8988182 0.13005057652

Partial Charges

Atom Symbol Charge
1 C 0.326457  
2 C -0.127868  
3 O -0.463185  
4 H 0.142565  
5 H 0.142565  
6 C -0.470780  
7 H 0.157706  
8 H 0.155359  
9 H 0.147448  
10 C -0.470780  
11 H 0.147448  
12 H 0.155359  
13 H 0.157706  

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 0.22813  
2 C -0.13466  
3 O -0.55234  
4 H 0.20860  
5 H 0.20860  
6 C -0.69668  
7 H 0.24322  
8 H 0.23833  
9 H 0.23598  
10 C -0.69668  
11 H 0.23598  
12 H 0.23833  
13 H 0.24322  

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

YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE.