Dopamin

This dataset contains computational and spectroscopic data related to dopamine and its molecular interactions. It includes Gaussian 16 output files (.log) for geometry-optimized structures, vibrational frequencies, electronic properties, and molecular orbital analyses (e.g., HOMO-LUMO) of dopamine in its neutral and protonated forms. The calculations were performed using density functional theory (DFT) with the B3LYP functional and 6-311++G(d,p) basis set in aqueous phase (via PCM solvation model).

The dataset may also include simulated IR and UV-Vis spectra, Cartesian coordinates, and thermochemical parameters. These data support studies on dopamine’s reactivity, binding behavior with metal ions, and potential roles in neurochemical or pharmaceutical contexts.

All files are provided in plain text format and can be visualized or further analyzed using computational chemistry software such as GaussView, Avogadro, or Multiwfn.