WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BrH
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-2572.30128444 Hartree
Dipole Moment	1.0152 Debye
Server	batch (363343)
CPU time	20.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	245.5432909	8.19044256610
c	245.5432909	8.19044256610

Partial Charges

Atom	Symbol	Charge
1	Br	-0.230619
2	H	0.230619

Molecular Orbitals

Display Range		- / 32
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.91629 Hartree
2	-	2	-61.87993 Hartree
3	-	2	-56.40087 Hartree
4	-	2	-56.39726 Hartree
5	-	2	-56.39726 Hartree
6	-	2	-8.59341 Hartree
7	-	2	-6.54820 Hartree
8	-	2	-6.53436 Hartree
9	-	2	-6.53436 Hartree
10	-	2	-2.66407 Hartree
11	-	2	-2.65974 Hartree
12	-	2	-2.65974 Hartree
13	-	2	-2.64880 Hartree
14	-	2	-2.64880 Hartree
15	-	2	-0.78578 Hartree
16	-	2	-0.44418 Hartree
17	-	2	-0.30115 Hartree
18	-	2	-0.30115 Hartree
19	-	0	-0.00655 Hartree
20	-	0	0.25271 Hartree
21	-	0	0.40439 Hartree
22	-	0	0.43483 Hartree
23	-	0	0.43483 Hartree
24	-	0	0.46912 Hartree
25	-	0	0.46912 Hartree
26	-	0	0.49414 Hartree
27	-	0	0.49414 Hartree
28	-	0	0.60520 Hartree
29	-	0	0.94894 Hartree
30	-	0	1.55285 Hartree
31	-	0	8.55801 Hartree
32	-	0	72.03426 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Br	-0.20982
2	H	0.20982

Natural Atomic Orbitals

Display Range		- / 32
Orbital	Description	Occupancy	Energy	Actions
1	Br1 Cor(2s)	1.999999963	-51.097316109 Hartree
2	Br1 Cor(1s)	2.000000000	-475.792887495 Hartree
3	Br1 Cor(3s)	1.999929596	-26.486448536 Hartree
4	Br1 Val(4s)	1.898866059	-0.722817466 Hartree
5	Br1 Ryd(5s)	0.001872105	0.348143533 Hartree
6	Br1 Ryd(6s)	0.000001548	8.247147371 Hartree
7	Br1 Ryd(7s)	0.000000571	23.116741148 Hartree
8	Br1 Ryd(8s)	0.000000064	50.566112779 Hartree
9	Br1 Cor(3p)	1.999999954	-24.764516237 Hartree
10	Br1 Cor(2p)	1.999999969	-38.167077546 Hartree
11	Br1 Val(4p)	1.998125151	-0.300451379 Hartree
12	Br1 Ryd(5p)	0.000510028	0.493762688 Hartree
13	Br1 Cor(3p)	1.999999954	-24.764516237 Hartree
14	Br1 Cor(2p)	1.999999969	-38.167077546 Hartree
15	Br1 Val(4p)	1.998125151	-0.300451379 Hartree
16	Br1 Ryd(5p)	0.000510028	0.493762688 Hartree
17	Br1 Cor(2p)	1.999999656	-24.776246399 Hartree
18	Br1 Cor(3p)	1.999986811	-38.172607416 Hartree
19	Br1 Val(4p)	1.295159142	-0.270137578 Hartree
20	Br1 Ryd(5p)	0.003430358	0.607469993 Hartree
21	Br1 Cor(3d)	1.999999080	-2.648803507 Hartree
22	Br1 Ryd(4d)	0.000000920	0.469117815 Hartree
23	Br1 Cor(3d)	1.999999517	-2.659759437 Hartree
24	Br1 Ryd(4d)	0.001365381	0.434509794 Hartree
25	Br1 Cor(3d)	1.999999517	-2.659759437 Hartree
26	Br1 Ryd(4d)	0.001365381	0.434509794 Hartree
27	Br1 Cor(3d)	1.999999080	-2.648801139 Hartree
28	Br1 Ryd(4d)	0.000000920	0.469117327 Hartree
29	Br1 Cor(3d)	1.999979311	-2.664034000 Hartree
30	Br1 Ryd(4d)	0.010597107	0.725002929 Hartree
31	H2 Val(1s)	0.789899412	-0.148685215 Hartree
32	H2 Ryd(2s)	0.000278296	0.637656881 Hartree

Natural Hybrid Orbitals

Display Range		- / 32
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Br1 s(100.00%)	1.999999963	-51.097316109 Hartree
2	CR(2)Br1 s(100.00%)	2.000000000	-475.792887495 Hartree
3	CR(3)Br1 s(100.00%)	1.999929596	-26.486448536 Hartree
4	CR(4)Br1 s(0.00%)p1.00(100.00%)	1.999999954	-24.764516237 Hartree
5	CR(5)Br1 s(0.00%)p1.00(100.00%)	1.999999969	-38.167077546 Hartree
6	CR(6)Br1 s(0.00%)p1.00(100.00%)	1.999999954	-24.764516237 Hartree
7	CR(7)Br1 s(0.00%)p1.00(100.00%)	1.999999969	-38.167077546 Hartree
8	CR(8)Br1 s(0.00%)p1.00(100.00%)	1.999999656	-24.776246399 Hartree
9	CR(9)Br1 s(0.00%)p1.00(100.00%)	1.999986811	-38.172607416 Hartree
10	CR(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999080	-2.648803507 Hartree
11	CR(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999517	-2.659759437 Hartree
12	CR(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999517	-2.659759437 Hartree
13	CR(13)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999080	-2.648801139 Hartree
14	CR(14)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999979311	-2.664034000 Hartree
15	LP(1)Br1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	2.000000000	-0.301153764 Hartree
16	LP(2)Br1 s(0.00%)p1.00(99.93%)d0.00(0.07%)	2.000000000	-0.301153764 Hartree
17	LP(3)Br1 s(87.37%)p0.14(12.62%)d0.00(0.00%)	1.999781653	-0.685225339 Hartree
18	BD(1)Br1(H2) 1s(12.68%)p6.82(86.45%)d0.07(0.87%)	1.210104389	-0.290757629 Hartree
19	BD(1)H2(Br1) 2s(100.00%)	0.789899412	-0.148680532 Hartree
20	RY(1)Br1 s(56.71%)p0.75(42.66%)d0.01(0.64%)	0.000036493	1.592858990 Hartree
21	RY(2)Br1 s(20.67%)p0.04(0.75%)d3.80(78.58%)	0.000004117	1.417410341 Hartree
22	RY(3)Br1 s(71.68%)p0.35(25.27%)d0.04(3.05%)	0.000000283	16.394793868 Hartree
23	RY(4)Br1 s(99.75%)p0.00(0.25%)d0.00(0.00%)	0.000000000	7.640038867 Hartree
24	RY(5)Br1 s(92.48%)p0.01(1.27%)d0.07(6.25%)	0.000000003	53.116004298 Hartree
25	RY(6)Br1 s(0.00%)p1.00(92.77%)d0.08(7.23%)	0.000000555	0.491379745 Hartree
26	RY(7)Br1 s(0.00%)p1.00(92.77%)d0.08(7.23%)	0.000000555	0.491379745 Hartree
27	RY(8)Br1 s(58.67%)p0.52(30.73%)d0.18(10.60%)	0.000000017	3.432539314 Hartree
28	RY(9)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000920	0.469117815 Hartree
29	RY(10)Br1 s(0.00%)p1.00(7.30%)d12.70(92.70%)	0.000000005	0.437595123 Hartree
30	RY(11)Br1 s(0.00%)p1.00(7.30%)d12.70(92.70%)	0.000000005	0.437595123 Hartree
31	RY(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000920	0.469117327 Hartree
32	RY(1)H2 s(100.00%)	0.000278296	0.637652198 Hartree

Natural Bond Orbitals

Display Range		- / 32
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Br1	1	1.999999963	-51.097316109 Hartree
2	CR(2)Br1	2	2.000000000	-475.792887495 Hartree
3	CR(3)Br1	3	1.999929596	-26.486448536 Hartree
4	CR(4)Br1	4	1.999999954	-24.764516237 Hartree
5	CR(5)Br1	5	1.999999969	-38.167077546 Hartree
6	CR(6)Br1	6	1.999999954	-24.764516237 Hartree
7	CR(7)Br1	7	1.999999969	-38.167077546 Hartree
8	CR(8)Br1	8	1.999999656	-24.776246399 Hartree
9	CR(9)Br1	9	1.999986811	-38.172607416 Hartree
10	CR(10)Br1	10	1.999999080	-2.648803507 Hartree
11	CR(11)Br1	11	1.999999517	-2.659759437 Hartree
12	CR(12)Br1	12	1.999999517	-2.659759437 Hartree
13	CR(13)Br1	13	1.999999080	-2.648801139 Hartree
14	CR(14)Br1	14	1.999979311	-2.664034000 Hartree
15	LP(1)Br1	15	2.000000000	-0.301153764 Hartree
16	LP(2)Br1	16	2.000000000	-0.301153764 Hartree
17	LP(3)Br1	17	1.999781653	-0.685225339 Hartree
18	BD(1)Br1-H2	18, 19	2.000000000	-0.556591825 Hartree
19	BD*(1)Br1-H2		0.000003801	0.117153664 Hartree
20	RY(1)Br1	20	0.000036493	1.592858990 Hartree
21	RY(2)Br1	21	0.000004117	1.417410341 Hartree
22	RY(3)Br1	22	0.000000283	16.394793868 Hartree
23	RY(4)Br1	23	0.000000000	7.640038867 Hartree
24	RY(5)Br1	24	0.000000003	53.116004298 Hartree
25	RY(6)Br1	25	0.000000555	0.491379745 Hartree
26	RY(7)Br1	26	0.000000555	0.491379745 Hartree
27	RY(8)Br1	27	0.000000017	3.432539314 Hartree
28	RY(9)Br1	28	0.000000920	0.469117815 Hartree
29	RY(10)Br1	29	0.000000005	0.437595123 Hartree
30	RY(11)Br1	30	0.000000005	0.437595123 Hartree
31	RY(12)Br1	31	0.000000920	0.469117327 Hartree
32	RY(1)H2	32	0.000278296	0.637652198 Hartree

Quote

SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER

WebMO Job Summary

353824: HBr, 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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