WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BrCl
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-3031.87573993 Hartree
Dipole Moment	0.5813 Debye
Server	batch (294172)
CPU time	1.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	4.3653820	0.14561346970
c	4.3653820	0.14561346970

Partial Charges

Atom	Symbol	Charge
1	Cl	0.005965
2	Br	-0.005965

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.96197 Hartree
2	-	2	-101.58970 Hartree
3	-	2	-61.92421 Hartree
4	-	2	-56.44635 Hartree
5	-	2	-56.44074 Hartree
6	-	2	-56.44074 Hartree
7	-	2	-9.50491 Hartree
8	-	2	-8.63605 Hartree
9	-	2	-7.27163 Hartree
10	-	2	-7.25759 Hartree
11	-	2	-7.25759 Hartree
12	-	2	-6.59484 Hartree
13	-	2	-6.57458 Hartree
14	-	2	-6.57458 Hartree
15	-	2	-2.70936 Hartree
16	-	2	-2.70381 Hartree
17	-	2	-2.70381 Hartree
18	-	2	-2.68771 Hartree
19	-	2	-2.68770 Hartree
20	-	2	-0.88840 Hartree
21	-	2	-0.74963 Hartree
22	-	2	-0.44831 Hartree
23	-	2	-0.38246 Hartree
24	-	2	-0.38246 Hartree
25	-	2	-0.29622 Hartree
26	-	2	-0.29622 Hartree
27	-	0	-0.14284 Hartree
28	-	0	0.22518 Hartree
29	-	0	0.34458 Hartree
30	-	0	0.38143 Hartree
31	-	0	0.38143 Hartree
32	-	0	0.38541 Hartree
33	-	0	0.44089 Hartree
34	-	0	0.44117 Hartree
35	-	0	0.44576 Hartree
36	-	0	0.44576 Hartree
37	-	0	0.49162 Hartree
38	-	0	0.50080 Hartree
39	-	0	0.50080 Hartree
40	-	0	0.67318 Hartree
41	-	0	0.84272 Hartree
42	-	0	0.84273 Hartree
43	-	0	0.90348 Hartree
44	-	0	0.90348 Hartree
45	-	0	1.17687 Hartree
46	-	0	1.52552 Hartree
47	-	0	4.18291 Hartree
48	-	0	8.54344 Hartree
49	-	0	72.50655 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cl	-0.09167
2	Br	0.09167

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	Cl1 Cor(1s)	1.999999999	-101.368958916 Hartree
2	Cl1 Cor(2s)	1.999996299	-9.725398834 Hartree
3	Cl1 Val(3s)	1.948635220	-0.807027837 Hartree
4	Cl1 Ryd(4s)	0.001814596	0.996961723 Hartree
5	Cl1 Ryd(5s)	0.000001175	4.168850231 Hartree
6	Cl1 Cor(2p)	1.999999081	-7.257583397 Hartree
7	Cl1 Val(3p)	1.995562198	-0.349845985 Hartree
8	Cl1 Ryd(4p)	0.000563208	0.445915565 Hartree
9	Cl1 Cor(2p)	1.999999081	-7.257583397 Hartree
10	Cl1 Val(3p)	1.995562198	-0.349845985 Hartree
11	Cl1 Ryd(4p)	0.000563208	0.445915565 Hartree
12	Cl1 Cor(2p)	1.999991549	-7.271678599 Hartree
13	Cl1 Val(3p)	1.136331345	-0.334496022 Hartree
14	Cl1 Ryd(4p)	0.002389003	0.524016565 Hartree
15	Cl1 Ryd(3d)	0.000000006	0.841218014 Hartree
16	Cl1 Ryd(3d)	0.002023360	0.841808309 Hartree
17	Cl1 Ryd(3d)	0.002023360	0.841808309 Hartree
18	Cl1 Ryd(3d)	0.000000006	0.841211207 Hartree
19	Cl1 Ryd(3d)	0.006213167	0.924466324 Hartree
20	Br2 Cor(2s)	1.999999958	-51.551920161 Hartree
21	Br2 Cor(1s)	2.000000000	-474.779095979 Hartree
22	Br2 Cor(3s)	1.999924110	-27.148035054 Hartree
23	Br2 Val(4s)	1.949614710	-0.803869538 Hartree
24	Br2 Ryd(5s)	0.003106822	1.171617296 Hartree
25	Br2 Ryd(6s)	0.000003638	1.967078420 Hartree
26	Br2 Ryd(7s)	0.000000312	36.653294713 Hartree
27	Br2 Ryd(8s)	0.000000120	42.405793407 Hartree
28	Br2 Cor(2p)	1.999999945	-28.034544888 Hartree
29	Br2 Cor(3p)	1.999998456	-34.980669766 Hartree
30	Br2 Val(4p)	1.997329747	-0.325956443 Hartree
31	Br2 Ryd(5p)	0.000562532	0.492027717 Hartree
32	Br2 Cor(2p)	1.999999945	-28.034544888 Hartree
33	Br2 Cor(3p)	1.999998456	-34.980669766 Hartree
34	Br2 Val(4p)	1.997329747	-0.325956443 Hartree
35	Br2 Ryd(5p)	0.000562532	0.492027717 Hartree
36	Br2 Cor(2p)	1.999999683	-28.051115947 Hartree
37	Br2 Cor(3p)	1.999990749	-34.989843345 Hartree
38	Br2 Val(4p)	0.939198159	-0.301668315 Hartree
39	Br2 Ryd(5p)	0.003115458	0.570647938 Hartree
40	Br2 Cor(3d)	1.999999172	-2.687708230 Hartree
41	Br2 Ryd(4d)	0.000000822	0.442398578 Hartree
42	Br2 Cor(3d)	1.999998734	-2.703838089 Hartree
43	Br2 Ryd(4d)	0.003962738	0.448750763 Hartree
44	Br2 Cor(3d)	1.999998734	-2.703838089 Hartree
45	Br2 Ryd(4d)	0.003962738	0.448750763 Hartree
46	Br2 Cor(3d)	1.999999191	-2.687698231 Hartree
47	Br2 Ryd(4d)	0.000000802	0.442681119 Hartree
48	Br2 Cor(3d)	1.999987278	-2.709377621 Hartree
49	Br2 Ryd(4d)	0.009686647	0.646818527 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Cl1 s(100.00%)	1.999999999	-101.368958916 Hartree
2	CR(2)Cl1 s(100.00%)	1.999996299	-9.725398834 Hartree
3	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999999081	-7.257583397 Hartree
4	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999999081	-7.257583397 Hartree
5	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999991549	-7.271678599 Hartree
6	CR(1)Br2 s(100.00%)	1.999999958	-51.551920161 Hartree
7	CR(2)Br2 s(100.00%)	2.000000000	-474.779095979 Hartree
8	CR(3)Br2 s(100.00%)	1.999924110	-27.148035054 Hartree
9	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999999945	-28.034544888 Hartree
10	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999998456	-34.980669766 Hartree
11	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999999945	-28.034544888 Hartree
12	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999998456	-34.980669766 Hartree
13	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999999683	-28.051115947 Hartree
14	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999990749	-34.989843345 Hartree
15	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999172	-2.687708230 Hartree
16	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998734	-2.703838089 Hartree
17	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998734	-2.703838089 Hartree
18	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999191	-2.687698231 Hartree
19	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999987278	-2.709377621 Hartree
20	LP(1)Cl1 s(94.40%)p0.06(5.60%)d0.00(0.00%)	1.999906279	-0.783339327 Hartree
21	LP(2)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.996373396	-0.350098242 Hartree
22	LP(3)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.996373396	-0.350098242 Hartree
23	LP(1)Br2 s(95.49%)p0.05(4.51%)d0.00(0.00%)	1.999950866	-0.787852395 Hartree
24	LP(2)Br2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.998227142	-0.326227904 Hartree
25	LP(3)Br2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.998227142	-0.326227904 Hartree
26	BD(1)Cl1(Br2) 1s(5.71%)p16.42(93.73%)d0.10(0.56%)	1.095353054	-0.348749975 Hartree
27	BD(1)Br2(Cl1) 2s(4.76%)p19.80(94.19%)d0.22(1.05%)	0.904650891	-0.305175022 Hartree
28	RY(1)Cl1 s(0.00%)p1.00(13.63%)d6.33(86.37%)	0.001772982	0.763811475 Hartree
29	RY(2)Cl1 s(0.00%)p1.00(13.63%)d6.33(86.37%)	0.001772982	0.763811475 Hartree
30	RY(3)Cl1 s(52.85%)p0.18(9.64%)d0.71(37.52%)	0.000074925	0.830575155 Hartree
31	RY(4)Cl1 s(29.55%)p0.30(8.85%)d2.08(61.60%)	0.000048562	1.280702512 Hartree
32	RY(5)Cl1 s(0.00%)p1.00(86.39%)d0.16(13.61%)	0.000002389	0.524164655 Hartree
33	RY(6)Cl1 s(0.00%)p1.00(86.39%)d0.16(13.61%)	0.000002389	0.524164655 Hartree
34	RY(7)Cl1 s(17.68%)p4.64(82.04%)d0.02(0.28%)	0.000001245	0.459671680 Hartree
35	RY(8)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000006	0.841218014 Hartree
36	RY(9)Cl1 s(99.82%)p0.00(0.14%)d0.00(0.05%)	0.000000441	4.033910940 Hartree
37	RY(10)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000006	0.841211207 Hartree
38	RY(1)Br2 s(0.00%)p1.00(6.34%)d14.77(93.66%)	0.003627134	0.437741683 Hartree
39	RY(2)Br2 s(0.00%)p1.00(6.34%)d14.77(93.66%)	0.003627134	0.437741683 Hartree
40	RY(3)Br2 s(3.21%)p1.25(4.03%)d28.85(92.76%)	0.000103762	0.687822387 Hartree
41	RY(4)Br2 s(51.64%)p0.83(42.72%)d0.11(5.63%)	0.000016958	0.839153660 Hartree
42	RY(5)Br2 s(92.99%)p0.07(6.91%)d0.00(0.10%)	0.000002561	3.406737830 Hartree
43	RY(6)Br2 s(0.00%)p1.00(93.69%)d0.07(6.31%)	0.000000741	0.503308258 Hartree
44	RY(7)Br2 s(0.00%)p1.00(93.69%)d0.07(6.31%)	0.000000741	0.503308258 Hartree
45	RY(8)Br2 s(54.62%)p0.83(45.19%)d0.00(0.19%)	0.000000735	1.698858075 Hartree
46	RY(9)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000822	0.442398578 Hartree
47	RY(10)Br2 s(99.30%)p0.00(0.45%)d0.00(0.25%)	0.000000011	27.520708647 Hartree
48	RY(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000802	0.442681119 Hartree
49	RY(12)Br2 s(97.98%)p0.02(2.01%)d0.00(0.01%)	0.000000082	49.249459265 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Cl1	248	1.999999999	-101.368958916 Hartree
2	CR(2)Cl1	249	1.999996299	-9.725398834 Hartree
3	CR(3)Cl1	250	1.999999081	-7.257583397 Hartree
4	CR(4)Cl1	251	1.999999081	-7.257583397 Hartree
5	CR(5)Cl1	252	1.999991549	-7.271678599 Hartree
6	CR(1)Br2	253	1.999999958	-51.551920161 Hartree
7	CR(2)Br2	254	2.000000000	-474.779095979 Hartree
8	CR(3)Br2	255	1.999924110	-27.148035054 Hartree
9	CR(4)Br2	256	1.999999945	-28.034544888 Hartree
10	CR(5)Br2	257	1.999998456	-34.980669766 Hartree
11	CR(6)Br2	258	1.999999945	-28.034544888 Hartree
12	CR(7)Br2	259	1.999998456	-34.980669766 Hartree
13	CR(8)Br2	260	1.999999683	-28.051115947 Hartree
14	CR(9)Br2	261	1.999990749	-34.989843345 Hartree
15	CR(10)Br2	262	1.999999172	-2.687708230 Hartree
16	CR(11)Br2	263	1.999998734	-2.703838089 Hartree
17	CR(12)Br2	264	1.999998734	-2.703838089 Hartree
18	CR(13)Br2	265	1.999999191	-2.687698231 Hartree
19	CR(14)Br2	266	1.999987278	-2.709377621 Hartree
20	LP(1)Cl1	267	1.999906279	-0.783339327 Hartree
21	LP(2)Cl1	268	1.996373396	-0.350098242 Hartree
22	LP(3)Cl1	269	1.996373396	-0.350098242 Hartree
23	LP(1)Br2	270	1.999950866	-0.787852395 Hartree
24	LP(2)Br2	271	1.998227142	-0.326227904 Hartree
25	LP(3)Br2	272	1.998227142	-0.326227904 Hartree
26	BD(1)Cl1-Br2	273, 274	2.000000000	-0.557296579 Hartree
27	BD*(1)Cl1-Br2		0.000003945	-0.096628418 Hartree
28	RY(1)Cl1	275	0.001772982	0.763811475 Hartree
29	RY(2)Cl1	276	0.001772982	0.763811475 Hartree
30	RY(3)Cl1	277	0.000074925	0.830575155 Hartree
31	RY(4)Cl1	278	0.000048562	1.280702512 Hartree
32	RY(5)Cl1	279	0.000002389	0.524164655 Hartree
33	RY(6)Cl1	280	0.000002389	0.524164655 Hartree
34	RY(7)Cl1	281	0.000001245	0.459671680 Hartree
35	RY(8)Cl1	282	0.000000006	0.841218014 Hartree
36	RY(9)Cl1	283	0.000000441	4.033910940 Hartree
37	RY(10)Cl1	284	0.000000006	0.841211207 Hartree
38	RY(1)Br2	285	0.003627134	0.437741683 Hartree
39	RY(2)Br2	286	0.003627134	0.437741683 Hartree
40	RY(3)Br2	287	0.000103762	0.687822387 Hartree
41	RY(4)Br2	288	0.000016958	0.839153660 Hartree
42	RY(5)Br2	289	0.000002561	3.406737830 Hartree
43	RY(6)Br2	290	0.000000741	0.503308258 Hartree
44	RY(7)Br2	291	0.000000741	0.503308258 Hartree
45	RY(8)Br2	292	0.000000735	1.698858075 Hartree
46	RY(9)Br2	293	0.000000822	0.442398578 Hartree
47	RY(10)Br2	294	0.000000011	27.520708647 Hartree
48	RY(11)Br2	295	0.000000802	0.442681119 Hartree
49	RY(12)Br2	296	0.000000082	49.249459265 Hartree

Quote

In the beginning there was nothing, which exploded.

WebMO Job Summary

286402: ClBr, 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

Quote