Cathy Eagle, Molecular Modelling 2

NH₃ Molecule

molecule name: NH₃ calculation method: RB3LYP basis set: 6-31G(d,p) final energy in atomic units: -56.55776873 point group: C3V Bond distance= 1.01798 au

Bond angle (H-N-H)= 105.741 degrees

The below table is for optimized NH3.

        Item               Value     Threshold  Converged?
Maximum Force            0.000004     0.000450     YES
RMS     Force            0.000004     0.000300     YES
Maximum Displacement     0.000072     0.001800     YES
RMS     Displacement     0.000035     0.001200     YES
Predicted change in Energy=-5.986292D-10