| Popis: |
The geometry of the o -aminobenzoic acid (anthranilic acid) molecule in two stable conformations was obtained with the AM1 semiempirical method. All geometric parameters, torsional angles included, were fully optimized 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 density, dipole moment and several thermodynamic and structural parameters were also computed. |
