WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH₂Cl₂
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-959.696354031 Hartree
Dipole Moment	1.8524 Debye
Server	batch (294257)
CPU time	1.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	32.1862222	1.07361680860
b	3.1953656	0.10658592352
c	2.9622716	0.09881074460

Partial Charges

Atom	Symbol	Charge
1	C	-0.444848
2	Cl	-0.019482
3	Cl	-0.019482
4	H	0.241905
5	H	0.241905

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-101.55846 Hartree
2	A1	2	-101.55846 Hartree
3	A1	2	-10.31471 Hartree
4	B2	2	-9.47523 Hartree
5	A1	2	-9.47522 Hartree
6	A1	2	-7.23961 Hartree
7	B2	2	-7.23959 Hartree
8	B2	2	-7.22925 Hartree
9	A1	2	-7.22924 Hartree
10	A2	2	-7.22879 Hartree
11	B1	2	-7.22879 Hartree
12	A1	2	-0.90537 Hartree
13	B2	2	-0.83022 Hartree
14	A1	2	-0.67267 Hartree
15	B1	2	-0.50271 Hartree
16	A1	2	-0.46478 Hartree
17	B2	2	-0.44884 Hartree
18	A1	2	-0.33283 Hartree
19	A2	2	-0.32936 Hartree
20	B2	2	-0.31409 Hartree
21	B1	2	-0.30966 Hartree
22	A1	0	-0.01601 Hartree
23	B2	0	0.02853 Hartree
24	A1	0	0.09228 Hartree
25	B1	0	0.11567 Hartree
26	A1	0	0.34178 Hartree
27	B2	0	0.38591 Hartree
28	B2	0	0.41545 Hartree
29	A1	0	0.41588 Hartree
30	B1	0	0.42532 Hartree
31	A1	0	0.45737 Hartree
32	A2	0	0.47123 Hartree
33	A1	0	0.50328 Hartree
34	B2	0	0.50862 Hartree
35	B1	0	0.51692 Hartree
36	B2	0	0.61572 Hartree
37	A2	0	0.79018 Hartree
38	B1	0	0.80346 Hartree
39	A1	0	0.81830 Hartree
40	A2	0	0.86177 Hartree
41	A1	0	0.86229 Hartree
42	B2	0	0.86525 Hartree
43	B1	0	0.88258 Hartree
44	A1	0	0.89790 Hartree
45	B2	0	0.94981 Hartree
46	A1	0	1.01485 Hartree
47	B2	0	1.03999 Hartree
48	B1	0	1.10846 Hartree
49	A1	0	1.30861 Hartree
50	A2	0	1.68185 Hartree
51	A1	0	1.71224 Hartree
52	B2	0	2.09404 Hartree
53	A1	0	2.11793 Hartree
54	B1	0	2.18654 Hartree
55	A1	0	4.01005 Hartree
56	B2	0	4.25925 Hartree
57	A1	0	4.29464 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46889
2	Cl	-0.03080
3	Cl	-0.03080
4	H	0.26525
5	H	0.26525

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994043	-10.314672989 Hartree
2	C1 Val(2s)	1.199185282	-0.365081545 Hartree
3	C1 Ryd(3s)	0.000659126	1.081171798 Hartree
4	C1 Ryd(4s)	0.000024955	4.034755541 Hartree
5	C1 Val(2p)	1.308396702	-0.171651595 Hartree
6	C1 Ryd(3p)	0.002031823	0.605735551 Hartree
7	C1 Val(2p)	0.883472380	-0.201624460 Hartree
8	C1 Ryd(3p)	0.003990146	0.580726912 Hartree
9	C1 Val(2p)	1.058764715	-0.189368390 Hartree
10	C1 Ryd(3p)	0.002436211	0.565909839 Hartree
11	C1 Ryd(3d)	0.001118117	1.597179023 Hartree
12	C1 Ryd(3d)	0.001978546	2.097693591 Hartree
13	C1 Ryd(3d)	0.003140637	1.850771577 Hartree
14	C1 Ryd(3d)	0.002681799	1.968364463 Hartree
15	C1 Ryd(3d)	0.001015274	1.604819064 Hartree
16	Cl2 Cor(1s)	1.999999992	-101.483366337 Hartree
17	Cl2 Cor(2s)	1.999996488	-9.550004413 Hartree
18	Cl2 Val(3s)	1.864869798	-0.738813223 Hartree
19	Cl2 Ryd(4s)	0.003384969	0.522068868 Hartree
20	Cl2 Ryd(5s)	0.000003119	4.224030489 Hartree
21	Cl2 Cor(2p)	1.999998815	-7.228742767 Hartree
22	Cl2 Val(3p)	1.979530264	-0.324547845 Hartree
23	Cl2 Ryd(4p)	0.001926862	0.467442738 Hartree
24	Cl2 Cor(2p)	1.999992740	-7.236620491 Hartree
25	Cl2 Val(3p)	1.426378884	-0.290912091 Hartree
26	Cl2 Ryd(4p)	0.003601724	0.464968474 Hartree
27	Cl2 Cor(2p)	1.999996687	-7.232173902 Hartree
28	Cl2 Val(3p)	1.739909301	-0.308975975 Hartree
29	Cl2 Ryd(4p)	0.002214336	0.466723560 Hartree
30	Cl2 Ryd(3d)	0.000894828	0.916734107 Hartree
31	Cl2 Ryd(3d)	0.000549251	0.881722475 Hartree
32	Cl2 Ryd(3d)	0.004069526	1.041099472 Hartree
33	Cl2 Ryd(3d)	0.002575133	0.971067774 Hartree
34	Cl2 Ryd(3d)	0.000910245	0.905049030 Hartree
35	Cl3 Cor(1s)	1.999999992	-101.483366335 Hartree
36	Cl3 Cor(2s)	1.999996488	-9.550004414 Hartree
37	Cl3 Val(3s)	1.864869798	-0.738813223 Hartree
38	Cl3 Ryd(4s)	0.003384969	0.522068868 Hartree
39	Cl3 Ryd(5s)	0.000003119	4.224030489 Hartree
40	Cl3 Cor(2p)	1.999998815	-7.228742767 Hartree
41	Cl3 Val(3p)	1.979530264	-0.324547845 Hartree
42	Cl3 Ryd(4p)	0.001926862	0.467442738 Hartree
43	Cl3 Cor(2p)	1.999992740	-7.236620491 Hartree
44	Cl3 Val(3p)	1.426378884	-0.290912091 Hartree
45	Cl3 Ryd(4p)	0.003601724	0.464968474 Hartree
46	Cl3 Cor(2p)	1.999996687	-7.232173902 Hartree
47	Cl3 Val(3p)	1.739909301	-0.308975975 Hartree
48	Cl3 Ryd(4p)	0.002214336	0.466723560 Hartree
49	Cl3 Ryd(3d)	0.000894828	0.916734107 Hartree
50	Cl3 Ryd(3d)	0.000549251	0.881722475 Hartree
51	Cl3 Ryd(3d)	0.004069526	1.041099472 Hartree
52	Cl3 Ryd(3d)	0.002575133	0.971067774 Hartree
53	Cl3 Ryd(3d)	0.000910245	0.905049030 Hartree
54	H4 Val(1s)	0.732446793	0.078484567 Hartree
55	H4 Ryd(2s)	0.002305368	0.557435019 Hartree
56	H5 Val(1s)	0.732446793	0.078484567 Hartree
57	H5 Ryd(2s)	0.002305368	0.557435019 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994043	-10.314672989 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999992	-101.483366337 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996488	-9.550004413 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998815	-7.228742767 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999992740	-7.236620491 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999996687	-7.232173902 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999992	-101.483366335 Hartree
8	CR(2)Cl3 s(100.00%)	1.999996488	-9.550004414 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999998815	-7.228742767 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999992740	-7.236620491 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999996687	-7.232173902 Hartree
12	LP(1)Cl2 s(83.87%)p0.19(16.12%)d0.00(0.01%)	1.996507904	-0.699734035 Hartree
13	LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.980586586	-0.324737116 Hartree
14	LP(3)Cl2 s(1.63%)p60.35(98.34%)d0.02(0.03%)	1.949759500	-0.331465622 Hartree
15	LP(1)Cl3 s(83.87%)p0.19(16.12%)d0.00(0.01%)	1.996507904	-0.699734035 Hartree
16	LP(2)Cl3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.980586586	-0.324737116 Hartree
17	LP(3)Cl3 s(1.63%)p60.35(98.34%)d0.02(0.03%)	1.949759500	-0.331465622 Hartree
18	BD(1)C1(Cl2) 1s(20.42%)p3.89(79.36%)d0.01(0.23%)	0.941099692	-0.246270142 Hartree
19	BD(1)Cl2(C1) 2s(14.72%)p5.76(84.73%)d0.04(0.55%)	1.098542774	-0.289200173 Hartree
20	BD(1)C1(Cl3) 1s(20.42%)p3.89(79.36%)d0.01(0.23%)	0.941099692	-0.246270142 Hartree
21	BD(1)Cl3(C1) 3s(14.72%)p5.76(84.73%)d0.04(0.55%)	1.098542774	-0.289200173 Hartree
22	BD(1)C1(H4) 1s(29.59%)p2.38(70.32%)d0.00(0.09%)	1.286528750	-0.206147598 Hartree
23	BD(1)H4(C1) 4s(100.00%)	0.732408960	0.082804118 Hartree
24	BD(1)C1(H5) 1s(29.59%)p2.38(70.32%)d0.00(0.09%)	1.286528750	-0.206147598 Hartree
25	BD(1)H5(C1) 5s(100.00%)	0.732408960	0.082804118 Hartree
26	RY(1)C1 s(0.00%)p1.00(88.55%)d0.13(11.45%)	0.004487183	0.624251745 Hartree
27	RY(2)C1 s(4.69%)p12.63(59.16%)d7.72(36.15%)	0.003986468	0.976223365 Hartree
28	RY(3)C1 s(0.00%)p1.00(72.26%)d0.38(27.74%)	0.002754020	0.909364146 Hartree
29	RY(4)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001118117	1.597179023 Hartree
30	RY(5)C1 s(42.18%)p0.29(12.22%)d1.08(45.59%)	0.000826405	1.382291149 Hartree
31	RY(6)C1 s(0.00%)p1.00(11.76%)d7.50(88.24%)	0.000463777	1.799269372 Hartree
32	RY(7)C1 s(0.00%)p1.00(27.84%)d2.59(72.16%)	0.000000264	1.787728225 Hartree
33	RY(8)C1 s(63.34%)p0.20(12.36%)d0.38(24.30%)	0.000000040	2.484213457 Hartree
34	RY(9)C1 s(57.34%)p0.28(16.17%)d0.46(26.49%)	0.000000797	1.890733272 Hartree
35	RY(10)C1 s(32.44%)p0.01(0.31%)d2.07(67.25%)	0.000001760	2.512983094 Hartree
36	RY(1)Cl2 s(0.00%)p1.00(56.49%)d0.77(43.51%)	0.002268732	0.600975038 Hartree
37	RY(2)Cl2 s(8.83%)p6.43(56.75%)d3.90(34.42%)	0.002145399	0.582665633 Hartree
38	RY(3)Cl2 s(28.04%)p2.13(59.66%)d0.44(12.29%)	0.000888733	0.475275691 Hartree
39	RY(4)Cl2 s(11.61%)p2.28(26.52%)d5.33(61.87%)	0.000059088	0.843335768 Hartree
40	RY(5)Cl2 s(0.00%)p1.00(25.24%)d2.96(74.76%)	0.000045678	0.815302516 Hartree
41	RY(6)Cl2 s(18.84%)p0.04(0.69%)d4.27(80.47%)	0.000013157	1.087900191 Hartree
42	RY(7)Cl2 s(95.41%)p0.02(2.04%)d0.03(2.55%)	0.000000028	4.018886042 Hartree
43	RY(8)Cl2 s(20.60%)p0.94(19.44%)d2.91(59.96%)	0.000000314	0.811087956 Hartree
44	RY(9)Cl2 s(16.44%)p2.17(35.72%)d2.91(47.85%)	0.000000138	0.757554927 Hartree
45	RY(10)Cl2 s(0.00%)p1.00(18.29%)d4.47(81.71%)	0.000000208	0.849811036 Hartree
46	RY(1)Cl3 s(0.00%)p1.00(56.49%)d0.77(43.51%)	0.002268732	0.600975038 Hartree
47	RY(2)Cl3 s(8.83%)p6.43(56.75%)d3.90(34.42%)	0.002145399	0.582665633 Hartree
48	RY(3)Cl3 s(28.04%)p2.13(59.66%)d0.44(12.29%)	0.000888733	0.475275691 Hartree
49	RY(4)Cl3 s(11.61%)p2.28(26.52%)d5.33(61.87%)	0.000059088	0.843335768 Hartree
50	RY(5)Cl3 s(0.00%)p1.00(25.24%)d2.96(74.76%)	0.000045678	0.815302516 Hartree
51	RY(6)Cl3 s(18.84%)p0.04(0.69%)d4.27(80.47%)	0.000013157	1.087900191 Hartree
52	RY(7)Cl3 s(95.41%)p0.02(2.04%)d0.03(2.55%)	0.000000028	4.018885982 Hartree
53	RY(8)Cl3 s(20.60%)p0.94(19.44%)d2.91(59.96%)	0.000000314	0.811087961 Hartree
54	RY(9)Cl3 s(16.44%)p2.17(35.72%)d2.91(47.85%)	0.000000138	0.757554983 Hartree
55	RY(10)Cl3 s(0.00%)p1.00(18.29%)d4.47(81.71%)	0.000000208	0.849811036 Hartree
56	RY(1)H4 s(100.00%)	0.002343201	0.553115468 Hartree
57	RY(1)H5 s(100.00%)	0.002343201	0.553115468 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	597	1.999994043	-10.314672989 Hartree
2	CR(1)Cl2	598	1.999999992	-101.483366337 Hartree
3	CR(2)Cl2	599	1.999996488	-9.550004413 Hartree
4	CR(3)Cl2	600	1.999998815	-7.228742767 Hartree
5	CR(4)Cl2	601	1.999992740	-7.236620491 Hartree
6	CR(5)Cl2	602	1.999996687	-7.232173902 Hartree
7	CR(1)Cl3	603	1.999999992	-101.483366335 Hartree
8	CR(2)Cl3	604	1.999996488	-9.550004414 Hartree
9	CR(3)Cl3	605	1.999998815	-7.228742767 Hartree
10	CR(4)Cl3	606	1.999992740	-7.236620491 Hartree
11	CR(5)Cl3	607	1.999996687	-7.232173902 Hartree
12	LP(1)Cl2	608	1.996507904	-0.699734035 Hartree
13	LP(2)Cl2	609	1.980586586	-0.324737116 Hartree
14	LP(3)Cl2	610	1.949759500	-0.331465622 Hartree
15	LP(1)Cl3	611	1.996507904	-0.699734035 Hartree
16	LP(2)Cl3	612	1.980586586	-0.324737116 Hartree
17	LP(3)Cl3	613	1.949759500	-0.331465622 Hartree
18	BD(1)C1-Cl2	614, 615	1.995308678	-0.617215573 Hartree
19	BD(1)C1-Cl3	616, 617	1.995308678	-0.617215573 Hartree
20	BD(1)C1-H4	618, 619	1.995964205	-0.560025853 Hartree
21	BD(1)C1-H5	620, 621	1.995964205	-0.560025853 Hartree
22	BD*(1)C1-Cl2		0.044333787	0.081745257 Hartree
23	BD*(1)C1-Cl3		0.044333787	0.081745257 Hartree
24	BD*(1)C1-H4		0.022973506	0.436682373 Hartree
25	BD*(1)C1-H5		0.022973506	0.436682373 Hartree
26	RY(1)C1	622	0.004487183	0.624251745 Hartree
27	RY(2)C1	623	0.003986468	0.976223365 Hartree
28	RY(3)C1	624	0.002754020	0.909364146 Hartree
29	RY(4)C1	625	0.001118117	1.597179023 Hartree
30	RY(5)C1	626	0.000826405	1.382291149 Hartree
31	RY(6)C1	627	0.000463777	1.799269372 Hartree
32	RY(7)C1	628	0.000000264	1.787728225 Hartree
33	RY(8)C1	629	0.000000040	2.484213457 Hartree
34	RY(9)C1	630	0.000000797	1.890733272 Hartree
35	RY(10)C1	631	0.000001760	2.512983094 Hartree
36	RY(1)Cl2	632	0.002268732	0.600975038 Hartree
37	RY(2)Cl2	633	0.002145399	0.582665633 Hartree
38	RY(3)Cl2	634	0.000888733	0.475275691 Hartree
39	RY(4)Cl2	635	0.000059088	0.843335768 Hartree
40	RY(5)Cl2	636	0.000045678	0.815302516 Hartree
41	RY(6)Cl2	637	0.000013157	1.087900191 Hartree
42	RY(7)Cl2	638	0.000000028	4.018886042 Hartree
43	RY(8)Cl2	639	0.000000314	0.811087956 Hartree
44	RY(9)Cl2	640	0.000000138	0.757554927 Hartree
45	RY(10)Cl2	641	0.000000208	0.849811036 Hartree
46	RY(1)Cl3	642	0.002268732	0.600975038 Hartree
47	RY(2)Cl3	643	0.002145399	0.582665633 Hartree
48	RY(3)Cl3	644	0.000888733	0.475275691 Hartree
49	RY(4)Cl3	645	0.000059088	0.843335768 Hartree
50	RY(5)Cl3	646	0.000045678	0.815302516 Hartree
51	RY(6)Cl3	647	0.000013157	1.087900191 Hartree
52	RY(7)Cl3	648	0.000000028	4.018885982 Hartree
53	RY(8)Cl3	649	0.000000314	0.811087961 Hartree
54	RY(9)Cl3	650	0.000000138	0.757554983 Hartree
55	RY(10)Cl3	651	0.000000208	0.849811036 Hartree
56	RY(1)H4	652	0.002343201	0.553115468 Hartree
57	RY(1)H5	653	0.002343201	0.553115468 Hartree

Quote

I WANT IT ALL - RICH, THIN, AND CHOCOLATE.

WebMO Job Summary

286487: CH2Cl2, 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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