WebMO Job Summary

90: NO plus, Molecular Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry NO(1+)
Symmetry C*V
Basis 6-31G(d)
RB3LYP Energy -129.529789008 Hartree
Dipole Moment 0.4462 Debye
Server 10.50.25.25 (28020)
CPU time 1.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 58.7932202 1.96113072998
c 58.7932202 1.96113072998

Partial Charges

Atom Symbol Charge
1 N 0.676824  
2 O 0.323176  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.80576 Ha
2 - 2 - -14.99941 Ha
3 - 2 - -1.78397 Ha
4 - 2 - -1.09903 Ha
5 - 2 - -0.98591 Ha
6 - 2 - -0.98591 Ha
7 - 2 - -0.921 Ha
8 - 0 - -0.50268 Ha
9 - 0 - -0.50268 Ha
10 - 0 - 0.00723 Ha
11 - 0 - 0.25583 Ha
12 - 0 - 0.25583 Ha
13 - 0 - 0.27861 Ha
14 - 0 - 0.32064 Ha
15 - 0 - 0.42725 Ha
16 - 0 - 0.52168 Ha
17 - 0 - 0.52168 Ha
18 - 0 - 1.01644 Ha
19 - 0 - 1.01644 Ha
20 - 0 - 1.01997 Ha
21 - 0 - 1.13887 Ha
22 - 0 - 1.13887 Ha
23 - 0 - 1.54297 Ha
24 - 0 - 1.54297 Ha
25 - 0 - 2.06095 Ha
26 - 0 - 2.2291 Ha
27 - 0 - 2.2291 Ha
28 - 0 - 2.50291 Ha
29 - 0 - 2.8677 Ha
30 - 0 - 3.22213 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR