WebMO Job Summary
324186: [He2]+, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
He
2
(1+,2)
Symmetry
D*H
Basis
6-31G(d)
UB3LYP Energy
-5.01454420164 Hartree
Dipole Moment
0.0000 Debye
Server
batch (331939)
CPU time
0.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
169.4015682
5.65062808218
c
169.4015682
5.65062808218
Partial Charges
Atom
Symbol
Charge
1
He
0.500000
2
He
0.500000
Molecular Orbitals
Display Range
-
/ 8
Orbital
Symmetry
Occupancy
Energy
Actions
1
SGG
1
-1.44665 Hartree
2
SGU
1
-1.22305 Hartree
3
SGG
0
0.60094 Hartree
4
SGU
0
0.63747 Hartree
5
SGG
1
-1.27844 Hartree
6
SGU
0
-0.95084 Hartree
7
SGG
0
0.70028 Hartree
8
SGU
0
0.72678 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
He
0.00000
2
He
0.00000
Natural Population Analysis
Atom
Symbol
Charge
1
He
0.50000
2
He
0.50000
Natural Atomic Orbitals
Display Range
-
/ 4
Orbital
Description
Occupancy
Energy
Actions
1
He1 Val(1s)
0.999378322
-1.333592122 Hartree
2
He1 Ryd(2s)
0.000621678
0.617941245 Hartree
3
He2 Val(1s)
0.999378322
-1.333592122 Hartree
4
He2 Ryd(2s)
0.000621678
0.617941245 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 8
Orbital
Description
Occupancy
Energy
Actions
1
LP(1)He1 s(100.00%)
0.999491720
-1.333858628 Hartree
2
LP(1)He2 s(100.00%)
0.999491720
-1.333858628 Hartree
3
RY(1)He1 s(100.00%)
0.000508280
0.618207752 Hartree
4
RY(1)He2 s(100.00%)
0.000508280
0.618207752 Hartree
5
LP(1)He1 s(100.00%)
0.500000000
-1.112806980 Hartree
6
LP(1)He2 s(100.00%)
0.500000000
-1.112806980 Hartree
7
RY(1)He1 s(100.00%)
0.000000000
0.711700281 Hartree
8
RY(1)He2 s(100.00%)
0.000000000
0.711700281 Hartree
Natural Bond Orbitals
Display Range
-
/ 8
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
LP(1)He1
1
0.999491720
-1.333858628 Hartree
2
LP(1)He2
2
0.999491720
-1.333858628 Hartree
3
RY(1)He1
3
0.000508280
0.618207752 Hartree
4
RY(1)He2
4
0.000508280
0.618207752 Hartree
5
LP(1)He1
5
1.000000000
-1.278435267 Hartree
6
LP(1)He2
6
0.000000000
-0.947178692 Hartree
7
RY(1)He1
7
0.000000000
0.711700281 Hartree
8
RY(1)He2
8
0.000000000
0.711700281 Hartree
Quote
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