Difference between revisions of "Marshaluke"
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Maximum Displacement 0.000003 0.000060 YES | Maximum Displacement 0.000003 0.000060 YES | ||
RMS Displacement 0.000001 0.000040 YES | RMS Displacement 0.000001 0.000040 YES | ||
| + | </pre> | ||
| + | |||
| + | <pre> | ||
| + | Frequencies-- -5.6864, -3.6131, -3.6124, -0.0008, 0.0047, 0.0163 | ||
| + | Frequencies-- 1089.3674, 1693.9284, 1693.9284 | ||
</pre> | </pre> | ||
Revision as of 03:57, 7 April 2025
Contents
NH3 Molecule
Calculation Data
| Log file name | LAM_OPT_NH3_POP.LOG |
| Molecule | NH3 |
| Method | RB3LYP |
| Basis Set | 6-31G(d,p) |
| Final Energy | -56.557769 |
| RMS Gradient | 1.53e-07 |
| Point Group | C3v |
Item Table
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
Frequencies-- -5.6864, -3.6131, -3.6124, -0.0008, 0.0047, 0.0163 Frequencies-- 1089.3674, 1693.9284, 1693.9284
Optimised Structure Image
Jmol Rotateable Structure
logfile: Media:LAM_OPT_NH3_POP.LOG
Optimised NH Molecule |
Important Geometric Parameters
Optimised bond angle and distance for NH3
r(N-H)=1.02Â
θ(H-N-H)=106°
