Molecule Optimization

Optimized structure of BH3 molecule at B3LYP/3-21G level of DFT calculation

This is an optimized structur of BH3 using Density Function Theory (DFT) calculation. We used B3LYP as a functional and 3-21G as a basis set. When an optimization process has finished, we used Gaussview visualization program to analyze the output file (*.log). The information in output file includes coordinate of optimized BH3 at that level of theory, the electronics properties, frequency, vibrational mode, and thermodynamics. We summarized some necessary information about this molecule at Output analysis.