Geometry & MOs

Info

ID:	226809
PubChem CID:	87558439
Reduced:	ZrCl2C31H39 (1)
Stoich.:	AB2C31D39 (1)
Weight, g/mol:	200.053484
ΔH_f, kcal/mol:	-11.16
Dipole, Da:	0.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.229613
Charge, e:	0

Chem-info

IUPAC name:

1,1-dichloro-1-fluorooctane

Drug info:

PubChemData

Smile

CC1=C(CC(=C1)C(C)(C)C)C2C3=C(C=CC(=C3)C(C)(C)C)C4=C2[C-]=C(C=C4)C(C)(C)C.[Cl-].[Cl-].[Zr+3]

DOS

IR

Vibrations