Ab Initio Hartree-Fock Calculations of N-(2-Chlorophenyl-)-(1-Propanamide)

C. Yohannan Panicker; M. Abdul Salim; Hema Tresa Varghese

Article | Open Access

Ab Initio Hartree-Fock Calculations of N-(2-Chlorophenyl-)-(1-Propanamide)

C.Yohannan Panicker1*, M.Abdul Salim1 and Hema Tresa Varghese2

¹Department of Physics, TKM College of Arts and Science, Kollam, Kerala (India) ²Department of Physics, Fatima Mata National College, Kollam, Kerala (India)

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ABSTRACT:

The molecular geometry and vibrational waves of N-(2-Chlorophenyl)-(1-Propanamide) have been calculated using the Hartree-Fock method with 6-31G* basis set. The assignments of the bands were made on the basis of available literature. Predicted Infrared intensities, Raman activities, force constants, polarization ratios are reported.

KEYWORDS:

Propanamide; Hartree-Fock; Vibrational assignment