Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol

Abstract

Quantum computational is a significant method to explain and investigation the electronic construction (ground state basically) of many-body systems, in particular atoms, molecules, and the condensed phases. by utilizing the functional can describe characteristics of a many-electron scheme. At this study quantum, computational measurements are applied by used density functional theory (B3LYP) and Hartree-Fock approximation including 6-311G basis sets the identical sequences are analyzed. The interchange of the composition of nitrophenol due to the consequent replacements of NO2 is examined. A study on the electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated HOMO and LUMO energies. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The thermodynamic properties (thermal energy, heat capacity and entropy) of the title compound are calculated and are interpreted with phenol.