WebMO Job Summary

402273: C4H7(+1) protonated 2-butyne Cs, 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 C4H7(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -156.285591765 Hartree
Dipole Moment 1.4715 Debye
Server batch (413443)
CPU time 5.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 32.6858895 1.09028391568
b 3.8114325 0.12713570333
c 3.5721501 0.11915410160

Partial Charges

Atom Symbol Charge
1 C -0.477103  
2 C -0.290823  
3 C 0.481577  
4 C -0.611346  
5 H 0.289353  
6 H 0.289353  
7 H 0.299391  
8 H 0.302373  
9 H 0.248111  
10 H 0.248111  
11 H 0.221004  

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 -0.68418  
2 C -0.27321  
3 C 0.50119  
4 C -0.81744  
5 H 0.33301  
6 H 0.33301  
7 H 0.37024  
8 H 0.36418  
9 H 0.29814  
10 H 0.29814  
11 H 0.27693  

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

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