STRUCTURE AND SPECTRAL CHARACTERISTICS OF O-AMINOBENZOIC ACID BY AM1

The geometry of the o-aminobenzoic acid (anthranilic acid) molecule in two stable conformations was obtained with the AMI semiempirical meth od. All geometric parameters, torsional angles included, were fully op timized by means of a quantum mechanic program package. The frequency and intensity of the vibrational bands were calculated and related to the IR and Raman spectra through several scaling coefficients used to improve the theoretical spectra. The total atomic charges, electron de nsity, dipole moment and several thermodynamic and structural paramete rs were also computed.