WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry	BH2(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-25.5900915638 Hartree
Dipole Moment	1.0447 Debye
Server	localhost (456)
CPU time	0.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	890.2522423	29.69561837009
b	231.2021861	7.71207480143
c	183.5368958	6.12213185830

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	A1	2	-	-7.23872 Ha
2	A1	2	-	-0.84236 Ha
3	B2	2	-	-0.70964 Ha
4	A1	0	-	-0.46323 Ha
5	B1	0	-	-0.40912 Ha
6	A1	0	-	-0.11959 Ha
7	B2	0	-	-0.10437 Ha
8	B2	0	-	0.07635 Ha
9	A1	0	-	0.10549 Ha
10	B1	0	-	0.12118 Ha
11	A1	0	-	0.15767 Ha
12	B2	0	-	0.5931 Ha
13	A1	0	-	0.59735 Ha
14	A2	0	-	0.86226 Ha
15	A1	0	-	0.8907 Ha
16	B1	0	-	0.90033 Ha
17	A1	0	-	1.26693 Ha
18	B2	0	-	1.37774 Ha
19	A1	0	-	2.95296 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