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.本数据集包含用于开展外电场环境下1-溴-4-氯苯（1-bromo-4-chlorobenzene）计算研究的Gaussian输入与输出文件。本次计算采用密度泛函理论（Density Functional Theory, DFT）的B3LYP/6-311G(d,p)基组级别完成，并使用含时密度泛函理论（time-dependent DFT, TD-DFT）方法对前9个激发态进行了表征。本数据集包含以下两类文件：Gaussian输入文件：此类文件用于描述1-溴-4-氯苯的初始结构，以及密度泛函理论与含时密度泛函理论计算所需的各类参数。Gaussian输出文件：此类文件包含密度泛函理论计算的全部结果，涵盖不同外电场环境下C-Br与C-Cl键的键长、偶极矩、最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）能级，以及两类化学键的解离路径。本研究针对强度范围为-0.025至+0.025原子单位（atomic unit, a.u.）的外电场，考察其对1-溴-4-氯苯的结构、电子性质及解离特性的影响，具体包括电场诱导的键长伸长、偶极矩变化与能级偏移。上述研究结果有助于深化对卤代芳香族化合物电场辅助降解机制的认识。