Computational Study Of Molecular and Electronic Structure Geometrical Optimization and IR Spectra Of The Molecule 385D

The present work reports a comprehensive computational investigation of the molecular and electronic structure of the molecule 385D using density functional theory (DFT). Geometry optimization was carried out to obtain the most stable conformation of the molecule, and detailed structural parameters such as bond lengths, bond angles, and dihedral angles were analyzed to understand its three-dimensional arrangement and conformational stability. The optimized geometry confirms the absence of imaginary frequencies, indicating that the structure corresponds to a true minimum on the potential energy surface. Electronic properties were evaluated through frontier molecular orbital (HOMO–LUMO) analysis to gain insight into charge distribution, chemical reactivity, and electronic transitions within the molecule. The calculated HOMO–LUMO energy gap provides valuable information regarding the stability and possible biological or electronic activity of 385D.Vibrational frequency calculations were performed to simulate the infrared (IR) spectrum of the molecule. The characteristic vibrational modes corresponding to functional groups such as C–H, C=O, N–H, S=O, and C–F were assigned and analyzed. The simulated IR spectrum shows good consistency with expected theoretical frequencies, supporting the optimized structural model.Overall, this computational study offers a detailed understanding of the molecular geometry, electronic structure, and vibrational behavior of molecule 385D, which may be useful for interpreting experimental data and for further theoretical and applied studies involving this compound.