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  • energy.pauli.total (float) – total Pauli repulsion energy (\(\text{kcal mol}^-1\)).

  • energy.dispersion (float) – total dispersion energy (\(\text{kcal mol}^-1\)).

  • +
  • energy.gibbs (float) – Gibb’s free energy (\(\text{kcal mol}^-1\)). Only populated if vibrational modes were calculated.

  • +
  • energy.enthalpy (float) – enthalpy (\(\text{kcal mol}^-1\)). Only populated if vibrational modes were calculated.

  • vibrations.number_of_modes (int) – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.

  • vibrations.number_of_imaginary_modes (int) – number of imaginary vibrational modes for this molecule.

  • vibrations.frequencies (float) – vibrational frequencies associated with the vibrational modes, sorted from low to high (\(\text{cm}^-1\)).

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