Phthalocyanines (Pcs) are macrocyclic ligands of special importance due to their great stability, good photophysical characteristics, and ease of structural alteration, which may be utilized to regulate the properties of associated materials and devices. Because of their small size, high sensitivity, low cost, simplicity of synthesis, and low processing temperature, metal phthalocyanines (TM-Pcs) sensors are one of the finest materials available for detecting gases. MPc aromatic macrocycles have the capacity to stack and produce crystalline and poly-crystalline films, making them suitable for field-effect transistor construction. TM-Pc-based sensors have also demonstrated significant absorption in the ultraviolet-visible and near-infrared ranges, which is why these molecules are employed in cancer photodynamic treatment. We investigated quantum chemical parameters for single-molecule magnets using theoretical calculations using the Density Functional Theory (DFT), which includes the Hubbard component (PBE+U). An investigation is conducted into the transition metal phthalocyanine molecules TM-Pc (3d transition metal with TM = Ti, Cr, Mn, Co, and Cu). The energy of the frontier molecular orbitals, gap (HOMO-LUMO), electronegativity, chemical potential, global hardness, softness, and electrophilicity index are among the electronic characteristics and reactivity indices associated with TM-Pc molecules that are displayed. These characteristics are intended to help comprehend and predict the future course of innovative experimental research. As a result, the suggested materials exhibit promising properties for spintronic applications.