Table 3. Dipoles, μ, (Debye), and Electronic Energies (kcal/mol) for the Investigated Structures of Ph₂Se₂^a.

	Ψ = 0°		Ψ = 90°		Ψ = 180°
	dipole (D)	ΔE (kcal/mol)	dipole (D)	ΔE (kcal/mol)	dipole (D)	ΔE (kcal/mol)
gas	3.6795	7.20	2.451	0.00	0.005	4.76
toluene			2.805	–8.22	0.005	–3.71
DMSO			3.211	–5.60	0.006	–1.45

^aCalculation on the Ph₂Se₂ structures with Y = 0° resulted in a structure at higher energy; therefore, the investigation was not pushed further. Level of theory (SMD)-B3LYP/cc-pVTZ.