psi4.driver.qcdb.vib.thermo(vibinfo, T, P, multiplicity, molecular_mass, E0, sigma, rot_const, rotor_type=None)[source]

Perform thermochemical analysis from vibrational output.

  • E0 (float) – Electronic energy [Eh] at well bottom at 0 [K], CURRENT ENERGY.

  • molecular_mass (float) – Mass in [u] of molecule under analysis.

  • multiplicity (int) – Spin multiplicity of molecule under analysis.

  • rot_const (ndarray) – (3,) rotational constants in [cm^-1] of molecule under analysis.

  • sigma (int) – The rotational or external symmetry number determined from the point group.

  • rotor_type (Optional[str]) – The rotor type for rotational stat mech purposes: RT_ATOM, RT_LINEAR, other.

  • T (float) – Temperature in [K]. Psi default 298.15. Note that 273.15 is IUPAC STP.

  • P (float) – Pressure in [Pa]. Psi default 101325. Note that 100000 is IUPAC STP.


First is every thermochemistry component in atomic units along with input conditions. Second is formatted presentation of analysis.

Return type

dict, str