WebMO Job Summary

114016: C5H12O methyl tert-butyl ether (MTBE), 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 C5H12O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -272.970147828 Hartree
Dipole Moment 1.2554 Debye
Server batch (116119)
CPU time 15.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.3373532 0.14467852957
b 2.6821485 0.08946684376
c 2.6663456 0.08893971575

Partial Charges

Atom Symbol Charge
1 C -0.186906  
2 O -0.495284  
3 C 0.320358  
4 C -0.471493  
5 H 0.147843  
6 H 0.147843  
7 H 0.149583  
8 C -0.433758  
9 H 0.151893  
10 H 0.131753  
11 H 0.140606  
12 C -0.433758  
13 H 0.151893  
14 H 0.140606  
15 H 0.131753  
16 H 0.154284  
17 H 0.126393  
18 H 0.126393  

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 -0.30512  
2 O -0.60274  
3 C 0.28297  
4 C -0.70738  
5 H 0.23500  
6 H 0.23500  
7 H 0.24340  
8 C -0.68751  
9 H 0.23983  
10 H 0.22679  
11 H 0.23274  
12 C -0.68751  
13 H 0.23983  
14 H 0.23274  
15 H 0.22679  
16 H 0.22183  
17 H 0.18667  
18 H 0.18667  

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

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA