WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BrHO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2647.46482626 Hartree
Dipole Moment	1.6018 Debye
Server	batch (487219)
CPU time	4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	595.2797679	19.85639571693
b	10.2226051	0.34098940207
c	10.0500184	0.33523252943

Display Range		- / 47
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.94628 Hartree
2	-	2	-61.90747 Hartree
3	-	2	-56.43047 Hartree
4	-	2	-56.42447 Hartree
5	-	2	-56.42436 Hartree
6	-	2	-19.20998 Hartree
7	-	2	-8.61897 Hartree
8	-	2	-6.57755 Hartree
9	-	2	-6.55799 Hartree
10	-	2	-6.55753 Hartree
11	-	2	-2.69214 Hartree
12	-	2	-2.68687 Hartree
13	-	2	-2.68647 Hartree
14	-	2	-2.67092 Hartree
15	-	2	-2.67092 Hartree
16	-	2	-1.03405 Hartree
17	-	2	-0.75793 Hartree
18	-	2	-0.50686 Hartree
19	-	2	-0.41594 Hartree
20	-	2	-0.37672 Hartree
21	-	2	-0.29667 Hartree
22	-	2	-0.26973 Hartree
23	-	0	-0.09268 Hartree
24	-	0	0.07739 Hartree
25	-	0	0.25450 Hartree
26	-	0	0.43075 Hartree
27	-	0	0.44547 Hartree
28	-	0	0.44710 Hartree
29	-	0	0.45627 Hartree
30	-	0	0.45757 Hartree
31	-	0	0.50209 Hartree
32	-	0	0.50398 Hartree
33	-	0	0.67360 Hartree
34	-	0	0.81934 Hartree
35	-	0	0.93339 Hartree
36	-	0	0.93771 Hartree
37	-	0	1.07939 Hartree
38	-	0	1.32853 Hartree
39	-	0	1.51889 Hartree
40	-	0	1.72560 Hartree
41	-	0	1.79187 Hartree
42	-	0	1.84940 Hartree
43	-	0	2.17787 Hartree
44	-	0	2.41600 Hartree
45	-	0	3.55542 Hartree
46	-	0	8.54077 Hartree
47	-	0	72.16264 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.73294
2	H	0.49171
3	Br	0.24123

Display Range		- / 47
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999997703	-19.209934524 Hartree
2	O1 Val(2s)	1.831177903	-0.843227155 Hartree
3	O1 Ryd(3s)	0.001829633	1.280347810 Hartree
4	O1 Ryd(4s)	0.000007358	3.447829668 Hartree
5	O1 Val(2p)	1.615670684	-0.325984054 Hartree
6	O1 Ryd(3p)	0.001175869	0.978073396 Hartree
7	O1 Val(2p)	1.278721123	-0.322661713 Hartree
8	O1 Ryd(3p)	0.000510139	1.003263101 Hartree
9	O1 Val(2p)	1.992075099	-0.335574725 Hartree
10	O1 Ryd(3p)	0.000227252	0.876028741 Hartree
11	O1 Ryd(3d)	0.001856449	1.767926670 Hartree
12	O1 Ryd(3d)	0.001592157	1.720344070 Hartree
13	O1 Ryd(3d)	0.001154040	1.772075239 Hartree
14	O1 Ryd(3d)	0.004483246	2.129784323 Hartree
15	O1 Ryd(3d)	0.002464344	1.942397607 Hartree
16	H2 Val(1s)	0.506511454	0.120843630 Hartree
17	H2 Ryd(2s)	0.001776754	0.583776018 Hartree
18	Br3 Cor(1s)	2.000000000	-474.566631055 Hartree
19	Br3 Cor(2s)	1.999999948	-51.671733944 Hartree
20	Br3 Cor(3s)	1.999959429	-27.206447195 Hartree
21	Br3 Val(4s)	1.936368108	-0.762465754 Hartree
22	Br3 Ryd(5s)	0.003343209	0.351825891 Hartree
23	Br3 Ryd(6s)	0.000008879	1.970474039 Hartree
24	Br3 Ryd(7s)	0.000000680	14.189225433 Hartree
25	Br3 Ryd(8s)	0.000000207	65.972370973 Hartree
26	Br3 Cor(3p)	1.999999939	-21.495247149 Hartree
27	Br3 Cor(2p)	1.999998423	-41.487087460 Hartree
28	Br3 Val(4p)	1.997833424	-0.309975330 Hartree
29	Br3 Ryd(5p)	0.000619250	0.504650195 Hartree
30	Br3 Cor(3p)	1.999999523	-21.513061835 Hartree
31	Br3 Cor(2p)	1.999975031	-41.494302254 Hartree
32	Br3 Val(4p)	0.805535162	-0.248770896 Hartree
33	Br3 Ryd(5p)	0.004450765	0.501497371 Hartree
34	Br3 Cor(3p)	1.999999927	-21.494848840 Hartree
35	Br3 Cor(2p)	1.999999254	-41.486927077 Hartree
36	Br3 Val(4p)	1.999330003	-0.306169807 Hartree
37	Br3 Ryd(5p)	0.000473241	0.504997244 Hartree
38	Br3 Cor(3d)	1.999998341	-2.686909167 Hartree
39	Br3 Ryd(4d)	0.002633392	0.604875870 Hartree
40	Br3 Cor(3d)	1.999999373	-2.670926340 Hartree
41	Br3 Ryd(4d)	0.000052712	0.459966972 Hartree
42	Br3 Cor(3d)	1.999998612	-2.686495962 Hartree
43	Br3 Ryd(4d)	0.005098330	0.577556459 Hartree
44	Br3 Cor(3d)	1.999988693	-2.687002435 Hartree
45	Br3 Ryd(4d)	0.002232124	0.891605445 Hartree
46	Br3 Cor(3d)	1.999995700	-2.676061969 Hartree
47	Br3 Ryd(4d)	0.000877115	0.609290226 Hartree

Display Range		- / 47
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999997703	-19.209934524 Hartree
2	CR(1)Br3 s(100.00%)	2.000000000	-474.566631055 Hartree
3	CR(2)Br3 s(100.00%)	1.999999948	-51.671733944 Hartree
4	CR(3)Br3 s(100.00%)	1.999959429	-27.206447195 Hartree
5	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999939	-21.495247149 Hartree
6	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999998423	-41.487087460 Hartree
7	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999523	-21.513061835 Hartree
8	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999975031	-41.494302254 Hartree
9	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999927	-21.494848840 Hartree
10	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999999254	-41.486927077 Hartree
11	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998341	-2.686909167 Hartree
12	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999373	-2.670926340 Hartree
13	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998612	-2.686495962 Hartree
14	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988693	-2.687002435 Hartree
15	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995700	-2.676061969 Hartree
16	LP(1)O1 s(69.96%)p0.43(29.98%)d0.00(0.06%)	1.997545965	-0.676313939 Hartree
17	LP(2)O1 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.994762603	-0.337558969 Hartree
18	LP(1)Br3 s(46.39%)p1.16(53.61%)d0.00(0.00%)	1.999748440	-0.528665958 Hartree
19	LP(2)Br3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999715644	-0.306318082 Hartree
20	LP(3)Br3 s(48.66%)p1.06(51.34%)d0.00(0.00%)	1.997515329	-0.533168931 Hartree
21	BD(1)O1(H2) 1s(21.95%)p3.54(77.80%)d0.01(0.25%)	1.494046964	-0.435924244 Hartree
22	BD(1)H2(O1) 2s(100.00%)	0.506508578	0.122407737 Hartree
23	BD(1)O1(Br3) 1s(8.13%)p11.27(91.59%)d0.03(0.28%)	1.245735440	-0.379255634 Hartree
24	BD(1)Br3(O1) 3s(5.31%)p17.75(94.30%)d0.07(0.39%)	0.753691727	-0.246992118 Hartree
25	RY(1)O1 s(20.04%)p0.02(0.47%)d3.97(79.49%)	0.000502544	1.584110748 Hartree
26	RY(2)O1 s(0.00%)p1.00(18.03%)d4.55(81.97%)	0.000285031	1.592295033 Hartree
27	RY(3)O1 s(14.69%)p1.94(28.53%)d3.86(56.77%)	0.000035034	1.865990516 Hartree
28	RY(4)O1 s(40.00%)p0.63(25.19%)d0.87(34.81%)	0.000017128	1.918039937 Hartree
29	RY(5)O1 s(10.87%)p6.10(66.26%)d2.10(22.87%)	0.000008608	1.138045932 Hartree
30	RY(6)O1 s(43.79%)p0.97(42.43%)d0.31(13.79%)	0.000004686	1.366277574 Hartree
31	RY(7)O1 s(54.73%)p0.17(9.19%)d0.66(36.08%)	0.000000072	2.889658132 Hartree
32	RY(8)O1 s(0.00%)p1.00(0.79%)d99.99(99.21%)	0.000000022	1.718445305 Hartree
33	RY(9)O1 s(0.00%)p1.00(81.30%)d0.23(18.70%)	0.000000892	1.059691957 Hartree
34	RY(10)O1 s(15.84%)p1.80(28.55%)d3.51(55.60%)	0.000000308	1.787120631 Hartree
35	RY(1)H2 s(100.00%)	0.001779630	0.582211911 Hartree
36	RY(1)Br3 s(0.00%)p1.00(2.46%)d39.68(97.54%)	0.005237746	0.560077650 Hartree
37	RY(2)Br3 s(1.61%)p2.85(4.59%)d58.25(93.80%)	0.002841092	0.635687808 Hartree
38	RY(3)Br3 s(20.35%)p3.76(76.43%)d0.16(3.23%)	0.000088085	0.497342955 Hartree
39	RY(4)Br3 s(39.10%)p0.40(15.62%)d1.16(45.28%)	0.000010591	2.275656189 Hartree
40	RY(5)Br3 s(60.50%)p0.12(7.04%)d0.54(32.46%)	0.000005305	1.554887134 Hartree
41	RY(6)Br3 s(1.72%)p6.20(10.64%)d51.04(87.64%)	0.000000574	0.479952450 Hartree
42	RY(7)Br3 s(78.44%)p0.22(16.88%)d0.06(4.68%)	0.000000119	7.793352852 Hartree
43	RY(8)Br3 s(0.00%)p1.00(97.41%)d0.03(2.59%)	0.000000289	0.522404975 Hartree
44	RY(9)Br3 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000606	0.460186324 Hartree
45	RY(10)Br3 s(81.54%)p0.14(11.71%)d0.08(6.75%)	0.000000009	16.802365919 Hartree
46	RY(11)Br3 s(95.41%)p0.04(3.49%)d0.01(1.10%)	0.000000083	51.002544527 Hartree
47	RY(12)Br3 s(20.97%)p2.59(54.36%)d1.18(24.66%)	0.000000960	4.541640636 Hartree

Display Range		- / 47
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	211	1.999997703	-19.209934524 Hartree
2	CR(1)Br3	212	2.000000000	-474.566631055 Hartree
3	CR(2)Br3	213	1.999999948	-51.671733944 Hartree
4	CR(3)Br3	214	1.999959429	-27.206447195 Hartree
5	CR(4)Br3	215	1.999999939	-21.495247149 Hartree
6	CR(5)Br3	216	1.999998423	-41.487087460 Hartree
7	CR(6)Br3	217	1.999999523	-21.513061835 Hartree
8	CR(7)Br3	218	1.999975031	-41.494302254 Hartree
9	CR(8)Br3	219	1.999999927	-21.494848840 Hartree
10	CR(9)Br3	220	1.999999254	-41.486927077 Hartree
11	CR(10)Br3	221	1.999998341	-2.686909167 Hartree
12	CR(11)Br3	222	1.999999373	-2.670926340 Hartree
13	CR(12)Br3	223	1.999998612	-2.686495962 Hartree
14	CR(13)Br3	224	1.999988693	-2.687002435 Hartree
15	CR(14)Br3	225	1.999995700	-2.676061969 Hartree
16	LP(1)O1	226	1.997545965	-0.676313939 Hartree
17	LP(2)O1	227	1.994762603	-0.337558969 Hartree
18	LP(1)Br3	228	1.999748440	-0.528665958 Hartree
19	LP(2)Br3	229	1.999715644	-0.306318082 Hartree
20	LP(3)Br3	230	1.997515329	-0.533168931 Hartree
21	BD(1)O1-H2	231, 232	1.998319233	-0.720829653 Hartree
22	BD(1)O1-Br3	233, 234	1.999082302	-0.576152248 Hartree
23	BD*(1)O1-H2		0.002236309	0.407313145 Hartree
24	BD*(1)O1-Br3		0.000344865	-0.050095505 Hartree
25	RY(1)O1	235	0.000502544	1.584110748 Hartree
26	RY(2)O1	236	0.000285031	1.592295033 Hartree
27	RY(3)O1	237	0.000035034	1.865990516 Hartree
28	RY(4)O1	238	0.000017128	1.918039937 Hartree
29	RY(5)O1	239	0.000008608	1.138045932 Hartree
30	RY(6)O1	240	0.000004686	1.366277574 Hartree
31	RY(7)O1	241	0.000000072	2.889658132 Hartree
32	RY(8)O1	242	0.000000022	1.718445305 Hartree
33	RY(9)O1	243	0.000000892	1.059691957 Hartree
34	RY(10)O1	244	0.000000308	1.787120631 Hartree
35	RY(1)H2	245	0.001779630	0.582211911 Hartree
36	RY(1)Br3	246	0.005237746	0.560077650 Hartree
37	RY(2)Br3	247	0.002841092	0.635687808 Hartree
38	RY(3)Br3	248	0.000088085	0.497342955 Hartree
39	RY(4)Br3	249	0.000010591	2.275656189 Hartree
40	RY(5)Br3	250	0.000005305	1.554887134 Hartree
41	RY(6)Br3	251	0.000000574	0.479952450 Hartree
42	RY(7)Br3	252	0.000000119	7.793352852 Hartree
43	RY(8)Br3	253	0.000000289	0.522404975 Hartree
44	RY(9)Br3	254	0.000000606	0.460186324 Hartree
45	RY(10)Br3	255	0.000000009	16.802365919 Hartree
46	RY(11)Br3	256	0.000000083	51.002544527 Hartree
47	RY(12)Br3	257	0.000000960	4.541640636 Hartree

ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V