Thermodynamics computes the thermodynamic properties of a molecule such as energy, enthalpy, entropy, free energy, heat capacity, electronic energy, zero-point energy (ZPE) and rotational temperatures (theta[A], theta[B], theta[C]).

The optional temperature keyword can be used to set the temperature in K.  The default is 298.15 K.

The optional symmetry_number keyword can be used to set the symmetry number of the molecule.  The default is 1.

$\mathrm{with}\left(\mathrm{QuantumChemistry}\right)\:$

$\mathrm{molecule} ≔ \left[ \left[''H''\, 0\, 0\, -0.55\right]\, \left[''F''\, 0\, 0\, \+0.55\right] \right]\;$

$\mathrm{molecule}≔\left[\left[''H''\,0\,0\,\mathrm{-0.55000000}\right]\,\left[''F''\,0\,0\,0.55000000\right]\right]$

$\mathrm{molecule2}\,\mathrm{output} ≔ \mathrm{GeometryOptimization}\left(\mathrm{molecule}\,\'\mathrm{HartreeFock}\'\right)\:$

$\mathrm{molecule2}\;$

$\left[\left[''H''\,0\,0\,\mathrm{-0.55000000}\right]\,\left[''F''\,\mathrm{-1.20349177}{10}^{\mathrm{-11}}\,6.25718917{10}^{\mathrm{-11}}\,0.40546311\right]\right]$

$\mathrm{thermo} ≔ \mathrm{Thermodynamics}\left(\mathrm{molecule2}\, \'\mathrm{HartreeFock}\'\right)\;$

$\mathrm{thermo}≔table\left(\left[\mathrm{free\_energy}=-2.58849971{10}^8⟦\frac{J}{\mathrm{mol}}⟧\,\mathrm{entropy}=365.61292814⟦\frac{J}{\mathrm{mol}K}⟧\,\mathrm{electronic\_energy}=-2.58802975{10}^8⟦\frac{J}{\mathrm{mol}}⟧\,\mathrm{zpe}=26667.73973739⟦\frac{J}{\mathrm{mol}}⟧\,\mathrm{heat\_capacity}=20.78615124⟦\frac{J}{\mathrm{mol}K}⟧\,{\mathrm{\theta }}_B=27.75734190⟦K⟧\,\mathrm{enthalpy}=-2.58740963{10}^8⟦\frac{J}{\mathrm{mol}}⟧\,{\mathrm{\theta }}_C=27.75734190⟦K⟧\,\mathrm{energy}=-2.58743442{10}^8⟦\frac{J}{\mathrm{mol}}⟧\right]\right)$