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The infra red wave numbers of zirconium chelate of 1,2-naphthoquinone dioxime, were calculated using Gaussian 09 software code, employing RHF / SDD and DFT ( B3LYP ) level and SDD basis set to predict the molecular structure. The fundamental modes are assigned by using animation software. The calculated frequencies are in good agreement with the experimental values. The calculated geometrical parameters are also given. The study is extended to calculate the HOMO-LUMO energy gap, Ionization potential (I), Electron affinity ( A ),Global hardness (η ), chemical potential (μ ) and global electrophilicity( ω ). The calculated HOMO-LUMO energies show the charge transfer occurs in the molecule.

Vibrational spectra of zirconium chelate of 1, 2-naphthoquinone dioxime by DFT and HF