WebMO Job Summary

379417: C6H12 2-ethyl-1-butene, 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 C6H12
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -235.852034539 Hartree
Dipole Moment 0.5496 Debye
Server batch (390602)
CPU time 8.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.0612873 0.26889560044
b 1.8882534 0.06298535369
c 1.5898111 0.05303039011

Partial Charges

Atom Symbol Charge
1 C -0.312444  
2 C -0.450822  
3 H 0.141996  
4 H 0.150162  
5 H 0.150162  
6 C 0.220090  
7 C -0.312444  
8 C -0.450822  
9 H 0.141996  
10 H 0.150162  
11 H 0.150162  
12 H 0.141424  
13 H 0.141424  
14 C -0.409244  
15 H 0.132673  
16 H 0.132673  
17 H 0.141424  
18 H 0.141424  

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 -0.47826  
2 C -0.68330  
3 H 0.23659  
4 H 0.23091  
5 H 0.23091  
6 C -0.00637  
7 C -0.47826  
8 C -0.68330  
9 H 0.23659  
10 H 0.23091  
11 H 0.23091  
12 H 0.23941  
13 H 0.23941  
14 C -0.46112  
15 H 0.21808  
16 H 0.21808  
17 H 0.23941  
18 H 0.23941  

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

Display Range - / 114  
Orbital Description NHOs Occupancy Energy Actions

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