Geometry optimizations and frequency calculations were performed using the Gaussian16 software package. We have used Density Functional Theory (DFT), namely the B3LYP functional together with the def2-SVPD basis set for geometry optimizations. All calculations included Grimme's D3 dispersion correction with Becke-Johnson damping function and the SMD continuum model 36 with the permittivity of water. The electronic energies were refined using the def2-TZVPD basis set. Grimme's quasi-harmonic approximation was applied for vibrations under 100 cm -1 at 298.15 K to correct the vibrational entropies using the Goodvibes program. The topological analysis was performed with Multiwfn 3.8 software package. The atomic charges were derived using the Hirshfeld population analysis, the spin densities and the bond orders were computed using the Fuzzy partition scheme.