Rep:Mod:rohirrimlim

NH3 Molecule

N-H bond length=1.3

H-N-H bond angle=109.471

NH3 optimisation
File Name = NH3
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = 6-31G(d,p)
Charge = 0
Spin = Singlet
E(RB3LYP) = -56.55776873 a.u.
RMS Gradient Norm = 0.00000485 a.u.
Imaginary Freq = 0
Dipole Moment = 1.8466 Debye
Point Group = C3V
Job cpu time:       0 days  0 hours  0 minutes 53.0 seconds.

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=-5.986283D-10
 Optimization completed.

NH3 Molecule