WebMO Job Summary
90: NO plus, Molecular Orbitals - Gaussian
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Calculated Quantities
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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
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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