WebMO Job Summary

152754: C4H9O(+1), 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 C4H9O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -232.754324856 Hartree
Dipole Moment 1.8371 Debye
Server batch (155198)
CPU time 43.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.1647424 0.20563367208
b 5.0157971 0.16730898214
c 3.6941861 0.12322478439

Partial Charges

Atom Symbol Charge
1 C 0.259303  
2 C -0.127358  
3 O -0.492414  
4 H 0.483943  
5 H 0.264845  
6 H 0.251526  
7 C -0.490122  
8 H 0.221058  
9 H 0.228024  
10 H 0.234397  
11 C -0.512983  
12 H 0.246408  
13 H 0.235046  
14 H 0.198329  

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 0.30045  
2 C -0.10212  
3 O -0.56300  
4 H 0.55163  
5 H 0.28082  
6 H 0.26771  
7 C -0.72992  
8 H 0.28321  
9 H 0.28652  
10 H 0.29990  
11 C -0.74121  
12 H 0.30939  
13 H 0.29014  
14 H 0.26649  

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

WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII