User:Yts15

Project molecule

Summary of NH3

Name of Molecule	NH3
Calculation Method	RB3LYP
Basis set	6-31G(d.p)
Final Energy E(RB3LYP)	-56.55776873 a.u.
RMS gradient	0.00000485 a.u.
Point group	C3V

The optimised N-H bond distance is 1.01798 and the optimised H-N-H bond angle = 105.741.

         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

test molecule

File:N2 YTS15

The optimisation file is linked to here