WebMO Job Summary
324066: 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
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-1.17957102163 Hartree
Dipole Moment
0.0000 Debye
Server
batch (331819)
CPU time
0.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1811.1819717
60.41452756293
c
1811.1819717
60.41452756293
Partial Charges
Atom
Symbol
Charge
1
H
0.000000
2
H
0.000000
Molecular Orbitals
Display Range
-
/ 12
Orbital
Symmetry
Occupancy
Energy
Actions
1
SGG
2
-0.43395 Hartree
2
SGU
0
0.05739 Hartree
3
SGG
0
0.19694 Hartree
4
SGU
0
0.46983 Hartree
5
PIU
0
1.08461 Hartree
6
PIU
0
1.08461 Hartree
7
SGG
0
1.55109 Hartree
8
PIG
0
1.82675 Hartree
9
PIG
0
1.82675 Hartree
10
SGU
0
1.94578 Hartree
11
SGG
0
2.37712 Hartree
12
SGU
0
3.31120 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
Natural Atomic Orbitals
Display Range
-
/ 12
Orbital
Description
Occupancy
Energy
Actions
1
H1 Val(1s)
0.998876209
-0.061548993 Hartree
2
H1 Ryd(3s)
0.000000000
1.619735847 Hartree
3
H1 Ryd(2s)
0.000000000
0.862836611 Hartree
4
H1 Ryd(2p)
0.000000000
1.455683227 Hartree
5
H1 Ryd(2p)
0.000000000
1.455683227 Hartree
6
H1 Ryd(2p)
0.001123791
2.316683024 Hartree
7
H2 Val(1s)
0.998876209
-0.061548993 Hartree
8
H2 Ryd(2s)
0.000000000
0.911934762 Hartree
9
H2 Ryd(3s)
0.000000000
1.570637696 Hartree
10
H2 Ryd(2p)
0.000000000
1.455683227 Hartree
11
H2 Ryd(2p)
0.000000000
1.455683227 Hartree
12
H2 Ryd(2p)
0.001123791
2.316683024 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 12
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)H1(H2) 1s(99.89%)p0.00(0.11%)
1.000000000
-0.056480678 Hartree
2
BD(1)H2(H1) 2s(99.89%)p0.00(0.11%)
1.000000000
-0.056480678 Hartree
3
RY(1)H1 s(100.00%)
0.000000000
1.619735847 Hartree
4
RY(2)H1 s(97.10%)p0.03(2.90%)
0.000000000
1.077490522 Hartree
5
RY(3)H1 s(0.00%)p1.00(100.00%)
0.000000000
1.455683227 Hartree
6
RY(4)H1 s(0.00%)p1.00(100.00%)
0.000000000
1.455683227 Hartree
7
RY(5)H1 s(3.01%)p32.21(96.99%)
0.000000000
2.096960798 Hartree
8
RY(1)H2 s(100.00%)
0.000000000
0.491685590 Hartree
9
RY(2)H2 s(100.00%)
0.000000000
1.990886868 Hartree
10
RY(3)H2 s(0.00%)p1.00(100.00%)
0.000000000
1.455683227 Hartree
11
RY(4)H2 s(0.00%)p1.00(100.00%)
0.000000000
1.455683227 Hartree
12
RY(5)H2 s(0.11%)p99.99(99.89%)
0.000000000
2.311614708 Hartree
Natural Bond Orbitals
Display Range
-
/ 12
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)H1-H2
1
,
2
2.000000000
-0.433950968 Hartree
2
BD*(1)H1-H2
0.000000000
0.320989613 Hartree
3
RY(1)H1
3
0.000000000
1.619735847 Hartree
4
RY(2)H1
4
0.000000000
1.077490522 Hartree
5
RY(3)H1
5
0.000000000
1.455683227 Hartree
6
RY(4)H1
6
0.000000000
1.455683227 Hartree
7
RY(5)H1
7
0.000000000
2.096960798 Hartree
8
RY(1)H2
8
0.000000000
0.491685590 Hartree
9
RY(2)H2
9
0.000000000
1.990886868 Hartree
10
RY(3)H2
10
0.000000000
1.455683227 Hartree
11
RY(4)H2
11
0.000000000
1.455683227 Hartree
12
RY(5)H2
12
0.000000000
2.311614708 Hartree
Quote
EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR