Theoretical investigation of geometric and spectroscopic properties of bis(8-oxy-1 methylguinolinium) hydroiodide

In this study, GaussView program pack was used to determine molecular structure of (8-oxy-1-methylquinolinium) hydroiodide ((C10H9NO)2H+).I-) and three dimensional molecular structure of that molecule drawn. The most probable structures were drawn. Those geometric parameters of molecular structure was used as an input data for Gaussian 05 program pack. Then those parameters were used with LanL2DZ basis set; and optimized by using HF method and B3LYP method which is one of the DFT methods.