Natural Bond Orbitals (NBO),Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate

摘要

The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate (LAO)have been recorded and analyzed.The fundamental vibrational wave numbers intensities of vibrational bands and opti-mized geometrical parameters of the compound were evaluated using DFT (B3LYP)method with 6-31 +G(d, p)basis set.Natural Bond Orbital (NBO)and Natural Population Analysis (NPA)analysis for the LAO com-pound was carried out.Mulliken population analyses on atomic charges were also calculated.