Difference between revisions of "Marshaluke"
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Gaussian copy of IR spectra: | Gaussian copy of IR spectra: | ||
| − | [[File:LAM_OPT_NH3_POP_ir.png| | + | |
| + | [[File:LAM_OPT_NH3_POP_ir.png|400px]] | ||
==Project Molecule== | ==Project Molecule== | ||
Revision as of 04:16, 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°
Vibrations
Table of vibrations:
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| Wavenumber(cm-1) | 1089.37 | 1693.93 | 1693.93 | 3461.38 | 3589.93 | 3589.93 |
| Symmetry | A1 | E | E | A1 | E | E |
| Intensity(arbitrary units) | 145 | 14 | 14 | 1 | 0 | 0 |
Gaussian copy of IR spectra:
