Geometry & MOs

Info

ID:

11848

PubChem CID:

121986

Reduced:

AlO9H16C18 (1)

Stoich.:

AB9C16D18 (1)

Weight, g/mol:

403.06097

ΔHf, kcal/mol:

-187.31

Dipole, Da:

6.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.800200

Charge, e:

 1

Chem-info

IUPAC name:

aluminum;3-hydroxy-2-methylpyran-4-one;2-methyl-4-oxopyran-3-olate

Drug info:

PubChemData

Smile

CC1=C(C(=O)C=CO1)O.CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].[Al+3]

DOS

IR

Vibrations