Geometry & MOs

Info

ID:	411981
PubChem CID:	135084837
Reduced:	CaP2O12H64C68 (1)
Stoich.:	AB2C12D64E68 (1)
Weight, g/mol:	763.381732
ΔH_f, kcal/mol:	-540.69
Dipole, Da:	27.67
IP(EA), eV:	-7.16(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

None

Drug info:

Smile

COC1=CC=C(C=C1)C2=C3C(=C4CCCCC4=C2)C5=C6CCCCC6=CC(=C5OP(=O)(O3)[O-])C7=CC=C(C=C7)OC.COC1=CC=C(C=C1)C2=C3C(=C4CCCCC4=C2)C5=C6CCCCC6=CC(=C5OP(=O)(O3)[O-])C7=CC=C(C=C7)OC.[Ca+2]

DOS

IR

Vibrations