© 2016, Pleiades Publishing, Ltd.Structural parameters and IR spectra of the (1A1//C4v)-PcLuCl, (2B2//C4v)-PcYbCl, and (8A2//C4v)-PcGdCl molecules, (2A2//C4v)-Pc+LuCl, (3B1//C4v)-Pc+YbCl, and (9A1//C4v)-Pc+GdCl cations, (1Ag//D2h)-PcLuCl2LuPc dimer, and PcLuCl···PcLuCl coaxial molecular pair have been simulated using the DFT (U) PBE0/SDD method. The PcLnCl (Ln = Lu, Yb, Gd) molecules have exhibited the equilibrium Ln–N bond length of 222, 223, and 230 pm, the Ln–Cl bond length of 245, 246, and 253 pm, the dipole moment of 4.73, 4.57, and 4.84 D directed from Cl to Ln, and ionization potential of 6.6 eV. β-Decay (1A1//C4v)-Pc177LuCl → (1A1//C4v)-(Pc177mHfCl)+ occurs with no significant change of the charge on the metal atom.