Spartan Molecular Properties: In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan'16 provides a number of valuable properties.
   
  Atomic Charges Mulliken and Natural Bond Orbital Charges are available as are charges based on fits to electrostatic potentials.
     
  Thermodynamics Enthalpies, entropies and free energies as well as isotope effects, based on calculated geometries and IR vibrational frequencies.
     
  Electrical Dipole, quadrapole and higher moments, polarizabilities (including alpha, beta, and gamma terms).
     
  Additional Properties Weight, Area, Volume, Symmetry Group, HOMO and LUMO Energies, Polar Surface Area, LogP, Ovality, Q-Minus, Q-Plus, Electronegativity and Hardness
     
  IR and Raman Spectra Vibrational spectra available from IR calculations including plotting and animation of vibrational modes.
     
  Solvation

A new polar continuum model provides solvation energies for water and generically for polar and nonpolar solvents. Additional solvent models are also available and include: SM3, SM5.4, SM50R, SM8, and SM12.

     
  NMR Calculations Chemical shift calculations for Hartree-Fock and DFT models, and, new in Spartan'16, a correction scheme for the B3LYP and wB97X-D model for carbon chemical shifts with accuracy of 1.4 - 1.5 ppm.
     
  UV/vis Spectra Vertical excitation spectra based using either CIS/CIS(D) or Time Dependent DFT models is provided.