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