Jump to content

MMS4518

From ChemWiki

NH3 molecule

Calculation method: B3LYP

Basis set: 6-31G(d,p)

Point group: C3V

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

RMS gradient: 0.00000485 a.u.

optimised N-H bond distance: 1.02 A

optimised H-N-H bond angle: 106°

         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

NH3 molecule

[link to NH3 optimisation]