Molecular structure and vibrational analysis on (E)-1-(3-methyl-2,6-diphenyl piperidin-4-ylidene) semicarbazide

[Display omitted] •Structural properties of EMDPS.•TED.•NBO.•ICT Calculations.•Band gap energy. The (E)-1-(3-methyl-2,6-diphenylpiperidin-4-ylidene)semicarbazide (EMDPS) was synthesized and characterized by FT-IR, FT-Raman and on the basis of DFT calculation. To identify the stable structure the conformational analysis was performed using B3LYP/6-311++G(d,p) level of calculation. For the stable conformer the bond parameters were calculated by the same basis set. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The first order hyperpolarizability (β0) was calculated. The energy gap of the molecule was found using HOMO and LUMO calculation. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation.