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Fourier Transform Raman (FTRaman) and Fourier Transform infrared (FTIR)) of N-formyl-DL-alpha-amino butyric acid (NFDLA) have been recorded, and the observed vibrational frequencies are assigned and tabulated. The gaussian hybrid computational calculations were determined by HF and DFT (B3LYP and B3PW91) methods with 6-31++ G(d,p) and 6-311++G(d,p) as basis sets and corresponding results were tabulated. The change of structure of amino acid due to the addition of subsequent substitutions of methyl, ethyl, carboxylic and hydroxyl chain is investigated. It plays a vital role in the production of different pharmaceutical and cosmetics industries. The molecule is viewed by 13CNMR and 1H NMR and the gauge-independent atomic orbital (GIAO) method with the B3LYP methods and the 6-311+G(d,p) basis set. The 13C and 1H nuclear magnetic resonance chemical shifts related to TMS were compared. A study on the optoelectronics properties: absorption wavelengths, excitation energy, oscillator strength, dipole moment and FMO were executed by the HF and DFT methods. The UV-visible spectrum of the present compound is recorded in the region is 200-400 nm and the electronic properties HOMO and LUMO energies are deliberated by the TD-DFT method. The Kubo gap of the present molecule was calculated, for the charge transformation between base and ligand. The stability of the molecule and charge delocalisation has been analysed using natural bond orbital (NBO). The polarizability, anisotropy, dipole moment and first-order hyperpolarizability of the molecule have been discussed.
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