WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Ne₂(2+)
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-255.882245164 Hartree
Dipole Moment	0.0000 Debye
Server	batch (332133)
CPU time	0.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	22.1797361	0.73983636039
c	22.1797361	0.73983636039

Partial Charges

Atom	Symbol	Charge
1	Ne	1.000000
2	Ne	1.000000

Molecular Orbitals

Display Range		- / 30
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	2	-32.21292 Hartree
2	SGG	2	-32.21285 Hartree
3	SGG	2	-2.60063 Hartree
4	SGU	2	-2.46829 Hartree
5	SGG	2	-1.72177 Hartree
6	PIU	2	-1.64864 Hartree
7	PIU	2	-1.64864 Hartree
8	PIG	2	-1.58634 Hartree
9	PIG	2	-1.58634 Hartree
10	SGU	0	-1.41630 Hartree
11	PIU	0	0.31152 Hartree
12	PIU	0	0.31152 Hartree
13	SGG	0	0.48049 Hartree
14	SGU	0	0.54072 Hartree
15	PIG	0	0.61638 Hartree
16	PIG	0	0.61638 Hartree
17	SGG	0	0.62521 Hartree
18	PIU	0	0.74780 Hartree
19	PIU	0	0.74780 Hartree
20	SGG	0	0.85126 Hartree
21	DLTG	0	0.88040 Hartree
22	DLTG	0	0.88062 Hartree
23	SGU	0	0.96326 Hartree
24	DLTU	0	1.05775 Hartree
25	DLTU	0	1.05799 Hartree
26	PIG	0	1.45900 Hartree
27	PIG	0	1.45900 Hartree
28	SGU	0	2.63892 Hartree
29	SGG	0	4.65126 Hartree
30	SGU	0	8.20011 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Ne	1.00000
2	Ne	1.00000

Natural Atomic Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	Ne1 Cor(1s)	1.999997837	-32.163563042 Hartree
2	Ne1 Val(2s)	1.995490090	-2.567097495 Hartree
3	Ne1 Ryd(3s)	0.000071622	2.070382738 Hartree
4	Ne1 Ryd(4s)	0.000006759	5.682180327 Hartree
5	Ne1 Val(2p)	1.999238757	-1.616592516 Hartree
6	Ne1 Ryd(3p)	0.000019787	0.517180903 Hartree
7	Ne1 Val(2p)	1.999238757	-1.616592516 Hartree
8	Ne1 Ryd(3p)	0.000019787	0.517180903 Hartree
9	Ne1 Val(2p)	1.002524018	-1.582321915 Hartree
10	Ne1 Ryd(3p)	0.000087201	0.608071661 Hartree
11	Ne1 Ryd(3d)	0.000000000	0.969075210 Hartree
12	Ne1 Ryd(3d)	0.000741456	1.049269024 Hartree
13	Ne1 Ryd(3d)	0.000741456	1.049269024 Hartree
14	Ne1 Ryd(3d)	0.000000000	0.969306554 Hartree
15	Ne1 Ryd(3d)	0.001822472	1.111580953 Hartree
16	Ne2 Cor(1s)	1.999997837	-32.163563042 Hartree
17	Ne2 Val(2s)	1.995490090	-2.567097495 Hartree
18	Ne2 Ryd(3s)	0.000071622	2.070382736 Hartree
19	Ne2 Ryd(4s)	0.000006759	5.682180326 Hartree
20	Ne2 Val(2p)	1.999238757	-1.616592516 Hartree
21	Ne2 Ryd(3p)	0.000019787	0.517180903 Hartree
22	Ne2 Val(2p)	1.999238757	-1.616592516 Hartree
23	Ne2 Ryd(3p)	0.000019787	0.517180903 Hartree
24	Ne2 Val(2p)	1.002524018	-1.582321915 Hartree
25	Ne2 Ryd(3p)	0.000087201	0.608071661 Hartree
26	Ne2 Ryd(3d)	0.000000000	0.969075210 Hartree
27	Ne2 Ryd(3d)	0.000741456	1.049269024 Hartree
28	Ne2 Ryd(3d)	0.000741456	1.049269024 Hartree
29	Ne2 Ryd(3d)	0.000000000	0.969306554 Hartree
30	Ne2 Ryd(3d)	0.001822472	1.111580953 Hartree

Natural Hybrid Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Ne1 s(100.00%)	1.999997837	-32.163563042 Hartree
2	CR(1)Ne2 s(100.00%)	1.999997837	-32.163563042 Hartree
3	LP(1)Ne1 s(99.57%)p0.00(0.42%)d0.00(0.01%)	1.999930559	-2.558424693 Hartree
4	LP(2)Ne1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.999829295	-1.617265092 Hartree
5	LP(3)Ne1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.999829295	-1.617265092 Hartree
6	LP(1)Ne2 s(99.57%)p0.00(0.42%)d0.00(0.01%)	1.999930559	-2.558424693 Hartree
7	LP(2)Ne2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.999829295	-1.617265092 Hartree
8	LP(3)Ne2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.999829295	-1.617265092 Hartree
9	BD(1)Ne1(Ne2) 1s(0.41%)p99.99(99.43%)d0.40(0.16%)	1.000000073	-1.591783316 Hartree
10	BD(1)Ne2(Ne1) 2s(0.41%)p99.99(99.43%)d0.40(0.16%)	1.000000073	-1.591783316 Hartree
11	RY(1)Ne1 s(0.00%)p1.00(10.72%)d8.33(89.28%)	0.000170705	1.004787181 Hartree
12	RY(2)Ne1 s(0.00%)p1.00(10.72%)d8.33(89.28%)	0.000170705	1.004787181 Hartree
13	RY(3)Ne1 s(80.31%)p0.03(2.19%)d0.22(17.50%)	0.000070007	1.597066558 Hartree
14	RY(4)Ne1 s(22.02%)p0.77(17.02%)d2.77(60.96%)	0.000001416	1.998845525 Hartree
15	RY(5)Ne1 s(0.00%)p1.00(89.31%)d0.12(10.69%)	0.000000000	0.562335322 Hartree
16	RY(6)Ne1 s(0.98%)p80.44(78.86%)d20.57(20.16%)	0.000000107	0.675587472 Hartree
17	RY(7)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.969075210 Hartree
18	RY(8)Ne1 s(96.65%)p0.02(2.10%)d0.01(1.26%)	0.000000000	5.199195321 Hartree
19	RY(9)Ne1 s(0.00%)p1.00(89.31%)d0.12(10.69%)	0.000000000	0.562335322 Hartree
20	RY(10)Ne1 s(0.05%)p0.02(0.00%)d99.99(99.95%)	0.000000000	0.971615955 Hartree
21	RY(1)Ne2 s(0.00%)p1.00(10.72%)d8.33(89.28%)	0.000170705	1.004787181 Hartree
22	RY(2)Ne2 s(0.00%)p1.00(10.72%)d8.33(89.28%)	0.000170705	1.004787181 Hartree
23	RY(3)Ne2 s(80.31%)p0.03(2.19%)d0.22(17.50%)	0.000070007	1.597066556 Hartree
24	RY(4)Ne2 s(22.02%)p0.77(17.02%)d2.77(60.96%)	0.000001416	1.998845563 Hartree
25	RY(5)Ne2 s(0.00%)p1.00(89.31%)d0.12(10.69%)	0.000000000	0.562335322 Hartree
26	RY(6)Ne2 s(0.98%)p80.44(78.86%)d20.57(20.16%)	0.000000107	0.675587505 Hartree
27	RY(7)Ne2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.969075210 Hartree
28	RY(8)Ne2 s(96.29%)p0.02(2.09%)d0.02(1.62%)	0.000000000	5.183694485 Hartree
29	RY(9)Ne2 s(0.00%)p1.00(89.31%)d0.12(10.69%)	0.000000000	0.562335322 Hartree
30	RY(10)Ne2 s(0.41%)p0.02(0.01%)d99.99(99.58%)	0.000000000	0.987116719 Hartree

Natural Bond Orbitals

Display Range		- / 30
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Ne1	1	1.999997837	-32.163563042 Hartree
2	CR(1)Ne2	2	1.999997837	-32.163563042 Hartree
3	LP(1)Ne1	3	1.999930559	-2.558424693 Hartree
4	LP(2)Ne1	4	1.999829295	-1.617265092 Hartree
5	LP(3)Ne1	5	1.999829295	-1.617265092 Hartree
6	LP(1)Ne2	6	1.999930559	-2.558424693 Hartree
7	LP(2)Ne2	7	1.999829295	-1.617265092 Hartree
8	LP(3)Ne2	8	1.999829295	-1.617265092 Hartree
9	BD(1)Ne1-Ne2	9, 10	2.000000000	-1.772116978 Hartree
10	BD*(1)Ne1-Ne2		0.000000145	-1.411449654 Hartree
11	RY(1)Ne1	11	0.000170705	1.004787181 Hartree
12	RY(2)Ne1	12	0.000170705	1.004787181 Hartree
13	RY(3)Ne1	13	0.000070007	1.597066558 Hartree
14	RY(4)Ne1	14	0.000001416	1.998845525 Hartree
15	RY(5)Ne1	15	0.000000000	0.562335322 Hartree
16	RY(6)Ne1	16	0.000000107	0.675587472 Hartree
17	RY(7)Ne1	17	0.000000000	0.969075210 Hartree
18	RY(8)Ne1	18	0.000000000	5.199195321 Hartree
19	RY(9)Ne1	19	0.000000000	0.562335322 Hartree
20	RY(10)Ne1	20	0.000000000	0.971615955 Hartree
21	RY(1)Ne2	21	0.000170705	1.004787181 Hartree
22	RY(2)Ne2	22	0.000170705	1.004787181 Hartree
23	RY(3)Ne2	23	0.000070007	1.597066556 Hartree
24	RY(4)Ne2	24	0.000001416	1.998845563 Hartree
25	RY(5)Ne2	25	0.000000000	0.562335322 Hartree
26	RY(6)Ne2	26	0.000000107	0.675587505 Hartree
27	RY(7)Ne2	27	0.000000000	0.969075210 Hartree
28	RY(8)Ne2	28	0.000000000	5.183694485 Hartree
29	RY(9)Ne2	29	0.000000000	0.562335322 Hartree
30	RY(10)Ne2	30	0.000000000	0.987116719 Hartree

Quote

IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.

WebMO Job Summary

324377: Ne2(+2), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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