Optimized Geometry and Electronic Structure of the Al₄O₆ Nanocluster from DFT Calculations

This dataset contains the optimized structure and computed electronic properties of the Al₄O₆ nanocluster, obtained through density functional theory (DFT) calculations using Gaussian 16 (Revision C.01). The cluster comprises four aluminum (Al) atoms and six oxygen (O) atoms arranged in a compact geometry, optimized using the B3LYP functional and the 6-311++G(d,p) basis set. Key results: Total electronic energy: −1413.6346 a.u. (SCF Done) Charge: 0; Multiplicity: 1 (closed-shell singlet) Provided files include: .gjf: Gaussian input file .log: Gaussian output log with vibrational and SCF convergence data .chk and .fchk: checkpoint files for further analysis (e.g., population, orbitals) .sh: SLURM submission script for HPC execution (This file is mistakenly taken from other calculations. It reflects, to some extent, the way calculations are run, but does not correspond to this calculation in detail.)10 Optimized Geometry of the Al₄O₆ Nanocluster from DFT CalculationsAl 1.09480 -0.94128 -0.24526O 2.41690 1.41374 -3.09872O 3.16046 4.39692 2.92017Al 0.90588 3.57653 -0.18938Al -2.66760 1.17393 1.02420O -1.12792 1.25949 -2.64659Al 0.97103 1.22131 3.67039O 3.95920 1.45269 1.06408O -1.29024 4.36672 2.97895O -1.15722 -2.00700 2.82868 These data can be used for further electronic structure analysis, molecular orbital visualization, or as input for condensed matter and materials simulations involving aluminum oxide nanostructures.