Alkyl group inductive effects calculations

This data set provides the input and output (checkpoint and log files) from Gaussian calculations (energies, charges) on a series of simple organic compounds that provide new insights into the distribution of charge in molecules as a function of the alkyl groups. Calculated charges use various models (Hirshfeld, QTAIM, NBO, Mulliken) for comparison purposes, and to establish that the conclusions reached are robust and are not influenced by the choice of charge model.