What else could be in a molecular model, besides geometry?

Any useful information, which we can predict about the molecule, can be
part of the model
Energy

All computer modelling methods calculate the energy of a single molecule

This translates most nearly, per mole, into the thermodynamic internal
energy U

None of the common methods give absolute energy accurate enough to be useful

Differences in energy between similar molecules, calculated by the same
method, can be useful. This course will examine which methods give
energy differences accurate enough for which purposes.

Relative energies allow us to calculate the energies of some reactions

If we ignore entropy change and make the approximation DG
= DU then we can obtain equilibrium constants

These are particularly useful for equilibria between conformers, and rotamers
in particular

Predicted equilibrium constants allow, e.g.:

prediction of relative conformer concentrations, hence which reaction dependent
on them is most likely

assignment of which observed integral in the low temperature NMR spectrum
belongs to which conformer
Vibrational force constants

All modelling methods give force constants for bond stretching, angle deformation,
etc.

These allow IR and Raman frequencies to be predicted

For some methods and some molecules, these may be good enough to allow
relative assignment of IR spectra to two observed molecules
Electron distribution

Electronic structure, i.e. MO, methods calculate the distribution of electrons

It is often hard to get enough accuracy to do a good job of predicting
properties which depend directly on electron distribution, e.g. atomic
charges, or dipole moments which can be compared with experiment

Many biological interactions are essentially electrostatic, and depend
on charge distributions, so there is great interest in calculating electrostatic
potential