WebMO Job Summary
18: N2, 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
N
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-109.524128676 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (15926)
CPU time
0.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
59.0617509
1.97008794998
c
59.0617509
1.97008794998
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
SGG
2
α
-14.44677 Ha
2
SGU
2
α
-14.44512 Ha
3
SGG
2
α
-1.12383 Ha
4
SGU
2
α
-0.55342 Ha
5
PIU
2
α
-0.4624 Ha
6
PIU
2
α
-0.4624 Ha
7
SGG
2
α
-0.42687 Ha
8
PIG
0
α
-0.02412 Ha
9
PIG
0
α
-0.02412 Ha
10
SGU
0
α
0.41366 Ha
11
SGG
0
α
0.59105 Ha
12
PIU
0
α
0.6059 Ha
13
PIU
0
α
0.6059 Ha
14
SGG
0
α
0.64005 Ha
15
PIG
0
α
0.75115 Ha
16
PIG
0
α
0.75115 Ha
17
SGU
0
α
0.7852 Ha
18
SGU
0
α
1.23891 Ha
19
DLTG
0
α
1.44991 Ha
20
DLTG
0
α
1.44991 Ha
21
PIU
0
α
1.548 Ha
22
PIU
0
α
1.548 Ha
23
DLTU
0
α
1.93901 Ha
24
DLTU
0
α
1.93901 Ha
25
SGG
0
α
2.40434 Ha
26
PIG
0
α
2.59369 Ha
27
PIG
0
α
2.59369 Ha
28
SGU
0
α
2.81673 Ha
29
SGG
0
α
3.2894 Ha
30
SGU
0
α
3.58818 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW