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Vibrational Electronic NBO and NLO Properties of Resorcinol by using DFT Method
In this paper using combination of DFT /6-31G(d) theory and basis set calculations are performed to explore its vibrational structural and optical properties of resorcinol. A good correlation is shown between experimental and calculated vibrational frequencies. Geometry optimization has been done without any symmetry constrain .Using combination of theory and basis set calculate the vibrational spectra, dipole moment (μ), polarizability (α), and the first static hyperpolarizability (β) and NBO analysis of the title molecule, based on the finite field approach. The vibrational frequencies associated with ground state optimized geometry have been evaluated with 6-31G (d).
- Anoop Kumar Pandeya, Abhishek Bajpaib and Vijay Narayan Mishrac* *