Quantum Mechanical Calculations of Doxepin

In this theoretical study, structural and thermodynamic parameters such as enthalpy, entropy,electronic and Gibbs free energy, zero-point energy, heat capacity and approximate bond length of doxepinmolecule as a drug used to treat depression and anxiety were studied. After that, by using density functionaltheory and the B۳LYP method with ۶-۳۱۱++G(d,p) basis set, required information of doxepin molecule such aspolarizability, dipole moment, atomic charge, HOMO-LUMO gaps and normal vibrational frequencies with theirIR intensities and Raman scattering activities have been obtained

کلیدواژه ها:

DFT ، Doxepin ، Enthalpy ، Entropy ، HOMO-LUMO Gaps ، Vibrational frequencies