Modelling364=edit
Optimisation of NH3
Optimised Ammonia Molecule |
| Data type | Value |
|---|---|
| Molecule | NH3 |
| Calculation method | RB3LYP |
| Basis set | 6-3IG(d.p) |
| Final energy (au) | -56.55776873 |
| RMS gradient | 0.00000485 |
| Point group | C3V |
| N-H bond distance (Angstroms) | 1.01798 |
| HNH bond angle (degrees) | 105.741 |
Item Section Check for Ammonia
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.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
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! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
The optimisation file is liked to here