Gaussian input/output files for 1-bromo-4-chlorobenzene under external electric fields

This dataset contains the Gaussian input and output files used for the computational study of 1-bromo-4-chlorobenzene under external electric fields. The calculations were performed using Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level, and the time-dependent DFT (TD-DFT) method was used to characterize the first nine excited states. The dataset includes: Gaussian Input Files: These files describe the initial structure of 1-bromo-4-chlorobenzene and the parameters used for DFT and TD-DFT calculations. Gaussian Output Files: These files contain the results of the DFT calculations, including bond lengths, dipole moments, HOMO-LUMO energies, and dissociation pathways for the C–Br and C–Cl bonds under varying external electric fields. The study investigates the effect of external electric fields ranging from -0.025 to +0.025 a.u. on the structural, electronic, and dissociation properties of 1-bromo-4-chlorobenzene, including the field-induced bond elongation, dipole moment changes, and energy shifts. These results contribute to the understanding of field-assisted degradation in halogenated aromatic compounds.