Binding configurations, interface electronic structures, and magnetic properties of 3d-transition metal phthalocyanine (MPc, where M=Mn, Fe, Co, Ni, Cu or Zn) molecular systems on Au(111) substrate, are systematically investigated with first-principles density functional theory (DFT) calculations using PW91 exchange-correlation functional. We also calculated the corresponding properties of free standing molecules and did comparisons between these two cases. It is found that MnPc, FePc and CoPc have a stronger binding than that of NiPc, CuPc and ZnPc.For the magnetic property of the MPc molecules, it is not affected after the molecular adsorption, except for CoPc. In addition, for the adsorption properties of FePc on Au(111), we find out that the low adsorption energy and small energy differences between different configurations allow the FePc molecules to diffuse on Au (111) substrate easily at certain temperatures.