WebMO Job Summary
324053: H, 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
OH
Basis
6-311+G(2d,p)
UB3LYP Energy
-0.502155930031 Hartree
Dipole Moment
0.0000 Debye
Server
batch (331806)
CPU time
1.1 sec
Partial Charges
Atom
Symbol
Charge
1
H
0.000000
Molecular Orbitals
Display Range
-
/ 12
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1G
1
-0.32170 Hartree
2
A1G
0
0.24504 Hartree
3
T1U
0
1.25319 Hartree
4
T1U
0
1.25319 Hartree
5
T1U
0
1.25319 Hartree
6
A1G
0
2.14455 Hartree
7
A1G
0
0.02946 Hartree
8
A1G
0
0.46427 Hartree
9
T1U
0
1.58489 Hartree
10
T1U
0
1.58489 Hartree
11
T1U
0
1.58489 Hartree
12
A1G
0
2.56407 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
H
-0.50000
Natural Population Analysis
Atom
Symbol
Charge
1
H
0.50000
Natural Atomic Orbitals
Display Range
-
/ 6
Orbital
Description
Occupancy
Energy
Actions
1
H1 Val(1s)
********** Hartree
2
H1 Ryd(2s)
********** Hartree
3
H1 Ryd(3s)
********** Hartree
4
H1 Ryd(2p)
********** Hartree
5
H1 Ryd(2p)
********** Hartree
6
H1 Ryd(2p)
********** Hartree
Natural Hybrid Orbitals
Display Range
-
/ 12
Orbital
Description
Occupancy
Energy
Actions
1
LP(1)H1 s(100.00%)
********** Hartree
2
RY(1)H1 s(100.00%)
********** Hartree
3
RY(2)H1 s(100.00%)
********** Hartree
4
RY(3)H1 s(0.00%)p1.00(100.00%)
********** Hartree
5
RY(4)H1 s(0.00%)p1.00(100.00%)
********** Hartree
6
RY(5)H1 s(0.00%)p1.00(100.00%)
********** Hartree
7
LP(1)H1 s(100.00%)
********** Hartree
8
RY(1)H1 s(100.00%)
********** Hartree
9
RY(2)H1 s(100.00%)
********** Hartree
10
RY(3)H1 s(0.00%)p1.00(100.00%)
********** Hartree
11
RY(4)H1 s(0.00%)p1.00(100.00%)
********** Hartree
12
RY(5)H1 s(0.00%)p1.00(100.00%)
********** Hartree
Natural Bond Orbitals
Display Range
-
/ 12
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
LP(1)H1
199
********** Hartree
2
RY(1)H1
200
********** Hartree
3
RY(2)H1
201
********** Hartree
4
RY(3)H1
202
********** Hartree
5
RY(4)H1
203
********** Hartree
6
RY(5)H1
204
********** Hartree
7
LP(1)H1
205
********** Hartree
8
RY(1)H1
206
********** Hartree
9
RY(2)H1
207
********** Hartree
10
RY(3)H1
208
********** Hartree
11
RY(4)H1
209
********** Hartree
12
RY(5)H1
210
********** Hartree
Quote
KINETICS FACT --------- = ------- MECHANISM FICTION