WebMO Job Summary
86: ON NO minus, Molecular Orbitals - Gaussian
Raw Output
Save Notes
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
-129.810167949 Hartree
Dipole Moment
0.9226 Debye
Server
10.50.25.25 (22938)
CPU time
1.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
41.5625914
1.38637881944
c
41.5625914
1.38637881944
Partial Charges
Atom
Symbol
Charge
1
N
-0.481822
2
O
-0.518178
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
-
-18.8448 Ha
2
-
2
-
-14.02201 Ha
3
-
2
-
-0.72685 Ha
4
-
2
-
-0.28485 Ha
5
-
2
-
-0.06203 Ha
6
-
2
-
-0.05848 Ha
7
-
2
-
-0.05279 Ha
8
-
2
-
0.20059 Ha
9
-
0
-
0.2626 Ha
10
-
0
-
0.59666 Ha
11
-
0
-
0.9608 Ha
12
-
0
-
0.99662 Ha
13
-
0
-
1.00976 Ha
14
-
0
-
1.02386 Ha
15
-
0
-
1.15538 Ha
16
-
0
-
1.23912 Ha
17
-
0
-
1.25132 Ha
18
-
0
-
1.61585 Ha
19
-
0
-
1.8488 Ha
20
-
0
-
1.87711 Ha
21
-
0
-
1.93779 Ha
22
-
0
-
1.94012 Ha
23
-
0
-
2.27487 Ha
24
-
0
-
2.2771 Ha
25
-
0
-
2.62811 Ha
26
-
0
-
2.83949 Ha
27
-
0
-
2.86779 Ha
28
-
0
-
3.11423 Ha
29
-
0
-
3.65041 Ha
30
-
0
-
3.89061 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX