Study of Molecular Structure Bond Angle Bond Length Dihedral Angle HOMO LUMO IR Frequencies Of The Molecule C8H19NO5 Through Theoratical and Computational Methods

The present study reports a comprehensive molecular structure and electronic property investigation of the organic molecule with molecular formula C₈H₁₉NO₅ using theoretical Computational Methods. Geometry Optimization Was Carried Out To Obtain Accurate Bond lengths, bond angles, and dihedral angles, providing detailed insight into the three-dimensional conformation and structural stability of the molecule. The optimized geometry reveals standard covalent bond parameters consistent with substituted aliphatic systems containing heteroatoms, while the dihedral angle analysis indicates conformational flexibility arising from single-bond rotations. Electronic structure analysis was performed through frontier molecular orbital (HOMO–LUMO) calculations, which elucidate the charge distribution and chemical reactivity of the molecule. The calculated HOMO–LUMO energy gap suggests moderate kinetic stability and potential reactivity, relevant for biological or chemical applications. Furthermore, infrared (IR) vibrational frequency analysis was conducted to identify characteristic functional group vibrations, including O–H, N–H, C–O, and C–H stretching and bending modes. The absence of imaginary frequencies confirms that the optimized structure corresponds to a true energy minimum. Overall, this combined structural, electronic, and vibrational analysis provides a reliable theoretical foundation for understanding the physicochemical behavior and potential applications of the C₈H₁₉NO₅ molecule