WebMO Job Summary

351354: C6H11O2(+1) protonated ethyl 2-butenoate, 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 C6H11O2(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -385.44817233 Hartree
Dipole Moment 1.8647 Debye
Server batch (360718)
CPU time 100.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.1939184 0.20660687868
b 0.8264123 0.02756614711
c 0.7393418 0.02466178786

Partial Charges

Atom Symbol Charge
1 C -0.519336  
2 C -0.020746  
3 C -0.180387  
4 C 0.671169  
5 O -0.531267  
6 H 0.473269  
7 O -0.396461  
8 C -0.134709  
9 C -0.468983  
10 H 0.206523  
11 H 0.204761  
12 H 0.204761  
13 H 0.205433  
14 H 0.205433  
15 H 0.216385  
16 H 0.215043  
17 H 0.223274  
18 H 0.202565  
19 H 0.223274  

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 -0.74100  
2 C 0.00994  
3 C -0.39173  
4 C 0.86460  
5 O -0.63412  
6 H 0.53893  
7 O -0.46611  
8 C -0.14396  
9 C -0.71411  
10 H 0.27515  
11 H 0.26473  
12 H 0.26473  
13 H 0.24252  
14 H 0.24252  
15 H 0.28521  
16 H 0.25839  
17 H 0.29045  
18 H 0.26341  
19 H 0.29045  

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

NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP