Abstract

C. Y. Panicker¹*, H. T. Varghese², B. Harikumar¹, M. Nair³ and K. Raju³

The vibrational frequencies of 2-Nitro-N-(4-nitrophenyl)benzamide were calculated using Gaussian03 software package and the fundamental modes are assigned. The predicted infrared intensities and Raman activities are reported. The calculated geometrical parameters are in agreement with reported values. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics

Hartree-Fock; hyperpolarizability; benzamide

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