Tasks Performed:
   
  Energy Determine total energy (Hartree-Fock, density functional, Møller-Plesset, advanced correlated), heat of formation (semi-empirical) or strain energy (molecular mechanics).
     
  Equilibrium Geometry Determine equilibrium geometry.
     
  Transition State Geometry Determine transition-state geometry.
     
  Frequency Calculate normal-mode vibrational frequencies. Useful not only for calculation of vibrational spectra but also to establish whether or not a geometry corresponds to an energy minimum or to a transition state.
     
  Conformation Search conformation space to determine either lowest-energy conformer or diverse set of low-energy conformers.
     
  Energy Profile Scan one or more geometrical coordinates. Useful to locate a transition state along a reaction coordinate and to analyze conformational energy changes.