Investigation of Electronic Structural, Thermodynamic Properties, Spectroscopic Analysis (FT-IR, FT-RAMAN, UV-Vis) of Nitromethane

Abstract

In the present work, the computational investigation of Electronic molecular structural, Thermochemistry, Spectroscopical analysis: (FT-IR, FT-RAMAN, UV-Vis) of Nitromethane (CH3NO2) are performed by Gaussian and the calculations are compared with the existing experimental and theoretical data available for the molecule. Optimized structure, fundamental scaled and unscaled vibrational frequencies, Mulliken charges are modeled using HF method, DFT (Density Functional Theory), and different basis sets. Study of thermodynamic functions: partition function, thermal energy, entropy, and specific heat capacity of the Nitromethane as a function of temperatures and MEP (molecular electrostatic potential) are obtained using density functional theory, B3LYP/ Basis Set-1 (6-311++G(d,p) ). The B3LYP/ Basis Set-1 (6-311++G(d,p)) basis sets calculations used here matches well with the experimental infrared spectra data over the other calculations. The oscillator strength and energy calculations alongwith spectroscopic analysis in terms of UV-Visible spectrum on the optimized structure of Nitromethane using TD-DFT, time-dependent DFT are performed in this paper.