Investigation of spectroscopic and electronic properties of 5-Bromo-1,2,3-Trimethoxybenzene molecule

In this thesis, the optimization of 5-Bromo-1,2,3-Trımethoxybenzene molecule was done by using the Hartree-Fock (HF) method. After optimization, with the same basis set we have calculated Nuclear Magnetic Rezonances (NMR) , Highest Occopied Molecular Orbital (HOMO) and Lowest Unoccopied Molecular Orbital (LUMO) of the molecules that considered in this thesis. The 5-Bromo-1,2,3-Trimethoxybenzene compound which is considerwed here in this thesis was studied with 6-31G(d) basis set. Fourier Transform Infrared (FTIR) calculations also have been done and our results were compared with the available data in literature.