Rep:Mod:inorgchem1234

SCC215

NH₃ Testing

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

Charge 0

Spin Singlet

E(RB3LYP) -56.55776873

RMS Gradient Norm 0.00000485

Imaginary Freq 0

Dipole Moment 1.8466

Point Group C_3V

       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=-5.986282D-10

test molecule

The optimisation file is linked to crap

From the displayed vibration, it is expected to have 6 modes of vibration, which is identical to number of modes shown. Vibration modes 2 and 3 are said to be a degenerated pair, while 5 and 6 are also said to be degenerated. Vibration modes 1,2 and 3 are bending, while vibration modes 4,5 and 6 are bond stretch. Vibration modes 1 and 4 are highly symmetric. Vibration mode 1 is the "umbrella mode". There are two sets of degenerated peaks, remaining four sets of peaks left. Among these four peaks, absorption peaks of vibration modes 4 and 6 cannot be seen due to their low intensity.

charge distribution of NH₃ .

N₂ Optimization

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

Charge 0

Spin Singlet

E(RB3LYP) -109.52412868

RMS Gradient Norm 0.00000060

Imaginary Freq 0

Dipole Moment 0.0000

Point Group D*H

 Item               Value     Threshold  Converged?
Maximum Force            0.000001     0.000450     YES
RMS     Force            0.000001     0.000300     YES
Maximum Displacement     0.000000     0.001800     YES
RMS     Displacement     0.000000     0.001200     YES
Predicted change in Energy=-3.401005D-13

        Item               Value     Threshold  Converged?
Maximum Force            0.000000     0.000450     YES
RMS     Force            0.000000     0.000300     YES
Maximum Displacement     0.000000     0.001800     YES
RMS     Displacement     0.000001     0.001200     YES
Predicted change in Energy=-1.164080D-13R1 

H₂ Optimization

Calculation Method RB3LYP Basis Set 6-31G(d,p) Charge 0 Spin Singlet E(RB3LYP) -1.17853936 RMS Gradient Norm 0.00000017 Imaginary Freq 0 Dipole Moment 0.0000 Point Group D*H

        Item               Value     Threshold  Converged?
Maximum Force            0.000000     0.000450     YES
RMS     Force            0.000000     0.000300     YES
Maximum Displacement     0.000000     0.001800     YES
RMS     Displacement     0.000001     0.001200     YES
Predicted change in Energy=-1.164080D-13R1