WebMO Job Summary

400897: HHe(+1), Natural Bond Orbitals 6.0/NRT - Gaussian

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	HHe(1+)
Symmetry	C*V
Basis	6-311+G(2d,p)
RB3LYP Energy	-2.98543832634 Hartree
Dipole Moment	1.3035 Debye
Server	batch (412070)
CPU time	0.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	987.9709842	32.95516474267
c	987.9709842	32.95516474267

Partial Charges

Atom	Symbol	Charge
1	H	0.678271
2	He	0.321729

Molecular Orbitals

Display Range		- / 12
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-1.36120 Hartree
2	-	0	-0.43848 Hartree
3	-	0	-0.10230 Hartree
4	-	0	0.33864 Hartree
5	-	0	0.49884 Hartree
6	-	0	0.49884 Hartree
7	-	0	0.99378 Hartree
8	-	0	1.24035 Hartree
9	-	0	1.24035 Hartree
10	-	0	1.59233 Hartree
11	-	0	2.27827 Hartree
12	-	0	5.71481 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	H	0.74654
2	He	0.25346

Natural Atomic Orbitals

Display Range		- / 12
Orbital	Description	Occupancy	Energy	Actions
1	H1 Val(1s)	0.253104417	-0.457610016 Hartree
2	H1 Ryd(3s)	0.000000000	0.754119062 Hartree
3	H1 Ryd(2s)	0.000000000	0.809995892 Hartree
4	H1 Ryd(2p)	0.000000000	1.017028142 Hartree
5	H1 Ryd(2p)	0.000000000	1.017028142 Hartree
6	H1 Ryd(2p)	0.000358889	2.032125701 Hartree
7	He2 Val(1s)	1.741344946	-1.227771530 Hartree
8	He2 Ryd(3s)	0.000000000	1.145994456 Hartree
9	He2 Ryd(2s)	0.000000000	4.677099276 Hartree
10	He2 Ryd(2p)	0.000000000	0.722158219 Hartree
11	He2 Ryd(2p)	0.000000000	0.722158219 Hartree
12	He2 Ryd(2p)	0.005191748	1.281892330 Hartree

Natural Hybrid Orbitals

Display Range		- / 12
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)H1(He2) 1s(99.86%)p0.00(0.14%)	0.253463306	-0.446838561 Hartree
2	BD(1)He2(H1) 2s(99.70%)p0.00(0.30%)	1.746536694	-1.228504149 Hartree
3	RY(1)H1 s(100.00%)	0.000000000	0.754119062 Hartree
4	RY(2)H1 s(59.36%)p0.68(40.64%)	0.000000000	1.198367848 Hartree
5	RY(3)H1 s(0.00%)p1.00(100.00%)	0.000000000	1.017028142 Hartree
6	RY(4)H1 s(0.00%)p1.00(100.00%)	0.000000000	1.017028142 Hartree
7	RY(5)H1 s(40.78%)p1.45(59.22%)	0.000000000	1.632982289 Hartree
8	RY(1)He2 s(100.00%)	0.000000000	3.854896365 Hartree
9	RY(2)He2 s(100.00%)	0.000000000	1.968197367 Hartree
10	RY(3)He2 s(0.00%)p1.00(100.00%)	0.000000000	0.722158219 Hartree
11	RY(4)He2 s(0.00%)p1.00(100.00%)	0.000000000	0.722158219 Hartree
12	RY(5)He2 s(0.30%)p99.99(99.70%)	0.000000000	1.282624949 Hartree

Natural Bond Orbitals

Display Range		- / 12
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)H1-He2	1, 2	2.000000000	-1.361199264 Hartree
2	BD*(1)H1-He2		0.000000000	-0.314143446 Hartree
3	RY(1)H1	3	0.000000000	0.754119062 Hartree
4	RY(2)H1	4	0.000000000	1.198367848 Hartree
5	RY(3)H1	5	0.000000000	1.017028142 Hartree
6	RY(4)H1	6	0.000000000	1.017028142 Hartree
7	RY(5)H1	7	0.000000000	1.632982289 Hartree
8	RY(1)He2	8	0.000000000	3.854896365 Hartree
9	RY(2)He2	9	0.000000000	1.968197367 Hartree
10	RY(3)He2	10	0.000000000	0.722158219 Hartree
11	RY(4)He2	11	0.000000000	0.722158219 Hartree
12	RY(5)He2	12	0.000000000	1.282624949 Hartree

Quote

Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949