WebMO Job Summary

Quantity	Value
Route	#N B3LYP/genecp SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry	C2AuO2(1+)
Symmetry	D*H
RB3LYP Energy	-361.807235258 Hartree
Dipole Moment	0.0000 Debye
Server	localhost (850)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	1.2246566	0.04085014707
c	1.2246566	0.04085014707

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	SGG	2	-	-19.51273 Ha
2	SGU	2	-	-19.51273 Ha
3	SGU	2	-	-10.59897 Ha
4	SGG	2	-	-10.59895 Ha
5	SGG	2	-	-4.46801 Ha
6	SGU	2	-	-2.62102 Ha
7	PIU	2	-	-2.58734 Ha
8	PIU	2	-	-2.58734 Ha
9	SGG	2	-	-1.43084 Ha
10	SGU	2	-	-1.42994 Ha
11	SGG	2	-	-0.86229 Ha
12	SGU	2	-	-0.80414 Ha
13	SGG	2	-	-0.75673 Ha
14	PIG	2	-	-0.72232 Ha
15	PIG	2	-	-0.72232 Ha
16	PIU	2	-	-0.71332 Ha
17	PIU	2	-	-0.71332 Ha
18	SGU	2	-	-0.6879 Ha
19	PIG	2	-	-0.61233 Ha
20	PIG	2	-	-0.61233 Ha
21	DLTG	2	-	-0.58454 Ha
22	DLTG	2	-	-0.58454 Ha
23	SGG	2	-	-0.54979 Ha
24	PIU	0	-	-0.32281 Ha
25	PIU	0	-	-0.32281 Ha
26	PIG	0	-	-0.26842 Ha
27	PIG	0	-	-0.26842 Ha
28	SGG	0	-	-0.20951 Ha
29	PIU	0	-	-0.15193 Ha
30	PIU	0	-	-0.15193 Ha
31	SGU	0	-	-0.11737 Ha
32	SGG	0	-	-0.07255 Ha
33	PIU	0	-	-0.03683 Ha
34	PIU	0	-	-0.03683 Ha
35	SGU	0	-	0.05809 Ha
36	PIG	0	-	0.08564 Ha
37	PIG	0	-	0.08564 Ha
38	SGU	0	-	0.13151 Ha
39	DLTG	0	-	0.14055 Ha
40	DLTG	0	-	0.14055 Ha
41	PIU	0	-	0.17246 Ha
42	PIU	0	-	0.17246 Ha
43	SGG	0	-	0.27875 Ha
44	PIG	0	-	0.30278 Ha
45	PIG	0	-	0.30278 Ha
46	SGU	0	-	0.39943 Ha
47	SGG	0	-	0.43295 Ha
48	SGU	0	-	0.44604 Ha
49	SGG	0	-	0.51711 Ha
50	PIU	0	-	0.56749 Ha
51	PIU	0	-	0.56749 Ha
52	SGG	0	-	0.62273 Ha
53	PIG	0	-	0.63043 Ha
54	PIG	0	-	0.63043 Ha
55	SGU	0	-	0.9666 Ha
56	SGG	0	-	1.39245 Ha
57	SGU	0	-	1.57173 Ha
58	SGG	0	-	4.74787 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW