Spartan Molecular Properties: In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan'14 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).
     
  Acidity and Basicity A new feature in Spartan'14, calculated acidities and basicities are available for common carboxylic acids and amines.
     
  Additional Properties Weight, Area, Volume, Symmetry Group, HOMO and LUMO Energies, Polar Surface Area, LogP, Ovality, Q-Minus, Q-Plus, Electronegativity and Hardness
     
  IR Spectra Vibrational spectra available from IR calculations including plotting and animation of vibrational modes.
     
  Solvation

Aqueous solvation energies from SM6, SM5.4 or SM50R models. An additional continuum solvation model is also included.

     
  NMR Calculations Chemical shift calculations for Hartree-Fock and DFT models, and, new in Spartan'10, a correction scheme for the EDF2 model for chemical shifts with accuracy of 1.7-1.8 ppm.
     
  UV/vis Spectra Vertical excitation spectra based using either CIS/CIS(D) or Time Dependent DFT models is provided.