WebMO Job Summary
286399: HCl, 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
ClH
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-460.795694055 Hartree
Dipole Moment
1.4681 Debye
Server
batch (294169)
CPU time
1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
310.2652049
10.34933323439
c
310.2652049
10.34933323439
Partial Charges
Atom
Symbol
Charge
1
H
0.226311
2
Cl
-0.226311
Molecular Orbitals
Display Range
-
/ 21
Orbital
Symmetry
Occupancy
Energy
Actions
1
-
2
-101.55584 Hartree
2
-
2
-9.47371 Hartree
3
-
2
-7.23795 Hartree
4
-
2
-7.22743 Hartree
5
-
2
-7.22743 Hartree
6
-
2
-0.84918 Hartree
7
-
2
-0.47626 Hartree
8
-
2
-0.33147 Hartree
9
-
2
-0.33147 Hartree
10
-
0
0.01006 Hartree
11
-
0
0.36970 Hartree
12
-
0
0.40572 Hartree
13
-
0
0.43660 Hartree
14
-
0
0.43660 Hartree
15
-
0
0.68261 Hartree
16
-
0
0.83361 Hartree
17
-
0
0.83361 Hartree
18
-
0
0.86453 Hartree
19
-
0
0.86454 Hartree
20
-
0
1.17499 Hartree
21
-
0
4.20330 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
H
0.28482
2
Cl
-0.28482
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
H1 Val(1s)
0.715128208
-0.094810860 Hartree
2
H1 Ryd(2s)
0.000050949
0.571735775 Hartree
3
Cl2 Cor(1s)
2.000000000
-101.411942601 Hartree
4
Cl2 Cor(2s)
1.999996587
-9.617374135 Hartree
5
Cl2 Val(3s)
1.890304823
-0.755891701 Hartree
6
Cl2 Ryd(4s)
0.002290684
0.424257627 Hartree
7
Cl2 Ryd(5s)
0.000000006
4.194873260 Hartree
8
Cl2 Cor(2p)
1.999999521
-7.227421427 Hartree
9
Cl2 Val(3p)
1.998568876
-0.330774693 Hartree
10
Cl2 Ryd(4p)
0.000664657
0.436439013 Hartree
11
Cl2 Cor(2p)
1.999999521
-7.227421427 Hartree
12
Cl2 Val(3p)
1.998568876
-0.330774693 Hartree
13
Cl2 Ryd(4p)
0.000664657
0.436439013 Hartree
14
Cl2 Cor(2p)
1.999990929
-7.238014394 Hartree
15
Cl2 Val(3p)
1.378568954
-0.298749600 Hartree
16
Cl2 Ryd(4p)
0.004087076
0.464772380 Hartree
17
Cl2 Ryd(3d)
0.000000000
0.864537367 Hartree
18
Cl2 Ryd(3d)
0.000766945
0.833069164 Hartree
19
Cl2 Ryd(3d)
0.000766945
0.833069164 Hartree
20
Cl2 Ryd(3d)
0.000000000
0.864534978 Hartree
21
Cl2 Ryd(3d)
0.009581784
1.014603888 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)Cl2 s(100.00%)
2.000000000
-101.411942601 Hartree
2
CR(2)Cl2 s(100.00%)
1.999996587
-9.617374135 Hartree
3
CR(3)Cl2 s(0.00%)p1.00(100.00%)
1.999999521
-7.227421427 Hartree
4
CR(4)Cl2 s(0.00%)p1.00(100.00%)
1.999999521
-7.227421427 Hartree
5
CR(5)Cl2 s(0.00%)p1.00(100.00%)
1.999990929
-7.238014394 Hartree
6
LP(1)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)
2.000000000
-0.331480583 Hartree
7
LP(2)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)
2.000000000
-0.331480583 Hartree
8
LP(3)Cl2 s(84.82%)p0.18(15.17%)d0.00(0.01%)
1.999954137
-0.706675555 Hartree
9
BD(1)H1(Cl2) 1s(100.00%)
0.715128208
-0.094811328 Hartree
10
BD(1)Cl2(H1) 2s(15.27%)p5.50(83.99%)d0.05(0.73%)
1.284872107
-0.327180917 Hartree
11
RY(1)H1 s(100.00%)
0.000050949
0.571736243 Hartree
12
RY(1)Cl2 s(25.74%)p1.77(45.46%)d1.12(28.80%)
0.000007069
0.521797546 Hartree
13
RY(2)Cl2 s(70.52%)p0.41(28.70%)d0.01(0.78%)
0.000000000
0.641910804 Hartree
14
RY(3)Cl2 s(57.54%)p0.31(17.62%)d0.43(24.84%)
0.000000000
2.692234012 Hartree
15
RY(4)Cl2 s(0.00%)p1.00(89.05%)d0.12(10.95%)
0.000000000
0.476342179 Hartree
16
RY(5)Cl2 s(0.00%)p1.00(89.05%)d0.12(10.95%)
0.000000000
0.476342179 Hartree
17
RY(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
0.864537367 Hartree
18
RY(7)Cl2 s(0.00%)p1.00(10.98%)d8.10(89.02%)
0.000000479
0.793871888 Hartree
19
RY(8)Cl2 s(0.00%)p1.00(10.98%)d8.10(89.02%)
0.000000479
0.793871888 Hartree
20
RY(9)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
0.864534978 Hartree
21
RY(10)Cl2 s(46.11%)p0.20(9.06%)d0.97(44.84%)
0.000000015
2.221779964 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)Cl2
150
2.000000000
-101.411942601 Hartree
2
CR(2)Cl2
151
1.999996587
-9.617374135 Hartree
3
CR(3)Cl2
152
1.999999521
-7.227421427 Hartree
4
CR(4)Cl2
153
1.999999521
-7.227421427 Hartree
5
CR(5)Cl2
154
1.999990929
-7.238014394 Hartree
6
LP(1)Cl2
155
2.000000000
-0.331480583 Hartree
7
LP(2)Cl2
156
2.000000000
-0.331480583 Hartree
8
LP(3)Cl2
157
1.999954137
-0.706675555 Hartree
9
BD(1)H1-Cl2
158
,
159
2.000000000
-0.618844242 Hartree
10
BD*(1)H1-Cl2
0.000000315
0.196851997 Hartree
11
RY(1)H1
160
0.000050949
0.571736243 Hartree
12
RY(1)Cl2
161
0.000007069
0.521797546 Hartree
13
RY(2)Cl2
162
0.000000000
0.641910804 Hartree
14
RY(3)Cl2
163
0.000000000
2.692234012 Hartree
15
RY(4)Cl2
164
0.000000000
0.476342179 Hartree
16
RY(5)Cl2
165
0.000000000
0.476342179 Hartree
17
RY(6)Cl2
166
0.000000000
0.864537367 Hartree
18
RY(7)Cl2
167
0.000000479
0.793871888 Hartree
19
RY(8)Cl2
168
0.000000479
0.793871888 Hartree
20
RY(9)Cl2
169
0.000000000
0.864534978 Hartree
21
RY(10)Cl2
170
0.000000015
2.221779964 Hartree
Quote
MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME