WebMO Job Summary

41259: C5H6 cyclopentadiene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C5H6
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -194.101057936 Hartree
Dipole Moment 0.4380 Debye
Server batch (41941)
CPU time 33.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.4411400 0.28156612265
b 8.2138967 0.27398610208
c 4.2723059 0.14250878519

Partial Charges

Atom Symbol Charge
1 C -0.345979  
2 C -0.133787  
3 C -0.114763  
4 C -0.114763  
5 C -0.133787  
6 H 0.128862  
7 H 0.125292  
8 H 0.125292  
9 H 0.128862  
10 H 0.167385  
11 H 0.167385  

Molecular Orbitals

Display Range - / 87  
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 -0.52038  
2 C -0.21743  
3 C -0.26137  
4 C -0.26137  
5 C -0.21743  
6 H 0.23456  
7 H 0.23781  
8 H 0.23781  
9 H 0.23456  
10 H 0.26662  
11 H 0.26662  

Natural Atomic Orbitals

Display Range - / 87  
Orbital Description Occupancy Energy Actions

Natural Hybrid Orbitals

Display Range - / 87  
Orbital Description Occupancy Energy Actions

Natural Bond Orbitals

Display Range - / 87  
Orbital Description NHOs Occupancy Energy Actions

Quote

FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.