This course content aims to provide students with both theoretical knowledge and practical skills in using computational chemistry techniques, with a specific focus on Molecular design, DFT, and other quantum chemical descriptors. This course on molecular modeling through computational chemistry with a focus on Density Functional Theory (DFT) and Gaussian studies would typically cover a range of topics to provide students with a comprehensive understanding of the subject. Students will learn from this course related to spectral analysis (such as UV, IR, RAMAN, NMR, and VCD), Energy calculation of Molecular orbitals (HOMO, LUMO), and many other quantum chemical properties calculation of designed small molecules.