WebMO Job Summary

Quantity	Value
Route	#N B3LYP/genecp SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry	C2H4Cl3Pt(1-)
Symmetry	C2V
RB3LYP Energy	-178.001848421 Hartree
Dipole Moment	42.5808 Debye
Server	localhost (3297)
CPU time	5.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.4942398	0.04984247469
b	1.1278744	0.03762184037
c	0.6483543	0.02162677154

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	A1	2	-	-3.72849 Ha
2	A1	2	-	-2.15863 Ha
3	A1	2	-	-1.9846 Ha
4	B2	2	-	-1.9468 Ha
5	B1	2	-	-1.91083 Ha
6	B2	2	-	-1.43713 Ha
7	B1	2	-	-0.99817 Ha
8	A1	2	-	-0.94101 Ha
9	A2	2	-	-0.91122 Ha
10	A1	2	-	-0.54431 Ha
11	B2	2	-	-0.53925 Ha
12	A1	2	-	-0.43272 Ha
13	B2	2	-	-0.32201 Ha
14	B1	2	-	-0.20536 Ha
15	A1	2	-	-0.19018 Ha
16	A1	2	-	-0.1364 Ha
17	A2	2	-	-0.10407 Ha
18	B2	2	-	-0.10006 Ha
19	A1	2	-	-0.08424 Ha
20	B2	2	-	-0.06971 Ha
21	B1	2	-	-0.06799 Ha
22	A1	2	-	-0.06109 Ha
23	A1	2	-	-0.03545 Ha
24	A2	2	-	-0.02096 Ha
25	B1	2	-	0.0222 Ha
26	B2	2	-	0.03489 Ha
27	A1	2	-	0.06396 Ha
28	B1	2	-	0.08332 Ha
29	B2	0	-	0.15266 Ha
30	A1	0	-	0.17004 Ha
31	B2	0	-	0.17884 Ha
32	B1	0	-	0.19881 Ha
33	B2	0	-	0.26598 Ha
34	A1	0	-	0.3107 Ha
35	B1	0	-	0.31457 Ha
36	A2	0	-	0.48767 Ha
37	A1	0	-	0.54665 Ha
38	B1	0	-	0.57558 Ha
39	A1	0	-	0.60962 Ha
40	B2	0	-	0.61788 Ha
41	A2	0	-	0.63221 Ha
42	B2	0	-	0.9073 Ha
43	A1	0	-	0.92779 Ha
44	A1	0	-	0.96388 Ha
45	B1	0	-	0.97008 Ha
46	A2	0	-	0.98935 Ha
47	B2	0	-	1.00528 Ha
48	B1	0	-	1.06713 Ha
49	A1	0	-	1.11462 Ha
50	B2	0	-	1.13655 Ha
51	A1	0	-	3.4706 Ha
52	A1	0	-	8.0406 Ha
53	B2	0	-	8.17368 Ha
54	A1	0	-	10.50561 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980