WebMO Job Summary
324182: [H2]+, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry
H
2
(1+,2)
Symmetry
D*H
Basis
6-311+G(2d,p)
UB3LYP Energy
-0.60948939707 Hartree
Dipole Moment
0.0000 Debye
Server
batch (331935)
CPU time
0.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
816.4009384
27.23220403363
c
816.4009384
27.23220403363
Partial Charges
Atom
Symbol
Charge
1
H
0.500000
2
H
0.500000
Molecular Orbitals
Display Range
-
/ 24
Orbital
Symmetry
Occupancy
Energy
Actions
1
SGG
1
-0.90054 Hartree
2
SGU
0
-0.43841 Hartree
3
SGG
0
-0.08619 Hartree
4
SGU
0
0.03150 Hartree
5
PIU
0
0.59942 Hartree
6
PIU
0
0.59942 Hartree
7
SGG
0
0.78567 Hartree
8
PIG
0
1.10178 Hartree
9
PIG
0
1.10178 Hartree
10
SGU
0
1.63557 Hartree
11
SGG
0
1.81257 Hartree
12
SGU
0
2.06990 Hartree
13
SGG
0
-0.49118 Hartree
14
SGU
0
-0.20455 Hartree
15
SGG
0
0.03807 Hartree
16
SGU
0
0.18890 Hartree
17
PIU
0
0.88392 Hartree
18
PIU
0
0.88392 Hartree
19
SGG
0
1.07451 Hartree
20
PIG
0
1.36905 Hartree
21
PIG
0
1.36905 Hartree
22
SGU
0
1.98494 Hartree
23
SGG
0
2.17476 Hartree
24
SGU
0
2.33689 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
H
0.00000
2
H
0.00000
Quote
IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR.