OPBIMM2

Part 1: Optimisation

Optimised NH₃

Molecule: NH₃

Calculation Method: RB3LYP

Basis Set: 6-31G(d.p)

Final Energy E(RB3LYP): -56.55776873 a.u.

RMS Gradient Norm: 0.00000485 a.u.

Point Group C_3v

Bond Length (N-H): 1.01798Å

Bond Angle (H-N-H): 105.74116°

         Item        Value        Threshold    Converged?
Maximum Force             0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000070     0.001800     YES
 RMS     Displacement     0.000033     0.001200     YES

OBURMAN_NH3_OPTF_POP.LOG