Rep:Module2:gzus
Module 2
Optimising a Molecule of BH3
A molecule of BH3 was created and optimised using GaussView v.3.09. The method used was DFT/B3LYP with the basis set being 3-21G. BLYP method determines the type of approximations that are made in solving the Schrodinger equation, whilst the basis set determines the accuracy. 3-21G has a very low accuracy although gives quicker calculations. The initial bond lengths for each B-H bond were set to 1.5A. After submitting the job for optimisation, it was found that the optimised B-H bond length was 1.19 with the optimal dihedral angle at 120o.
BH3 MO Optimisation DOI:10042/to-3757
BCl3
Optimised B-Cl length=1.86592A
Cl-B-Cl= 120
File Name gianni_bcl3_opt File Type .log Calculation Type FOPT Calculation Method RB3LYP Basis Set LANL2MB Charge 0 Spin Singlet E(RB3LYP) -69.43928112 a.u. RMS Gradient Norm 0.00005905 a.u. Imaginary Freq Dipole Moment 0.0000 Debye Point Group D3H