Significance of natural raw materials has been increased due to the deterioration in the consumption of harmful colorants in foodstuff and fabric business. Therefore, among organic dyes, Beetroot was considered one of the best significant means of dyes. Main aim of current work was to assess beetroot dye i.e. Betalain, as organic dye material. This research comprised of four phases, i.e, extraction, functionalizing, dyeing, and then characterization. It was seen that at the end of the dyeing an enormous widely ranges color palette from pale beige to brick red can come out. Excellent rubbing and washing fastness values were obtained from color fastness test results. Betalain was studied through computational methodology. DFT with 631G+ d basis set was applied for the textile dye computation. Geometrical parameters i.e, bond length, dihedral angles etc. along with Mullikens charge analysis, HOMO-LUMO energetics, Vibrational analysis and UV-VIS spectra were calculated. Dihedral angles calculated was 121°. Also, thermodynamic parameters were computed at different temperatures ranging from 0 to 500 K with their regression coefficient by parabolic formula. Vibrational analysis showed results in range of 1521-1660 cm^-1. MESP plot was also examined using Gaussview 09W.

Keywords: DFT, betalain, geometrical parameters, mullikens charge analysis, homo-lumo, vibrational analysis, uv-visible spectra, mesp plot, gaussview 09W.