Difference between revisions of "Wolfeka"
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== Project molecule == | == Project molecule == | ||
| + | |||
| + | ===Calculation data=== | ||
| + | {| class="wikitable" | ||
| + | |name of submitted log file|| KATW307_nh3opt1.log | ||
| + | |- | ||
| + | |molecule|| NH<sub>3</sub> | ||
| + | |- | ||
| + | |method|| RB3LYP | ||
| + | |- | ||
| + | |basis set|| 6-31G(d,p) | ||
| + | |- | ||
| + | |final energy|| -56.557769 | ||
| + | |- | ||
| + | |RMS gradient||1.53e-07 | ||
| + | |- | ||
| + | |point group|| C3v | ||
| + | |} | ||
| + | |||
| + | ===Item table=== | ||
| + | <pre> | ||
| + | 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 | ||
| + | </pre> | ||
| + | |||
| + | ===Key bond distances and angles=== | ||
| + | {| class="wikitable" | ||
| + | |r(N-H) bond distance|| 1.02Â | ||
| + | |- | ||
| + | | θ(H-N-H) bond angle|| 106° | ||
| + | |} | ||
| + | |||
| + | ===Optimised molecule image=== | ||
| + | [[File:KATW nh3opt1finalimage.png|150px]] | ||
| + | |||
| + | ===File history=== | ||
| + | [[Media:KATW307 NH3OPT1.LOG]] | ||
| + | |||
| + | <jmol><jmolApplet> | ||
| + | <title>3D NH<sub>3</sub> molecule</title> | ||
| + | <color>#ff82a8</color> | ||
| + | <size>200</size> | ||
| + | <uploadedFileContents>KATW307 NH3OPT1.LOG</uploadedFileContents> | ||
| + | </jmolApplet></jmol> | ||
| + | |||
| + | <pre> | ||
| + | Low frequencies --- -5.6864 -3.6131 -3.6124 0.0022 0.0047 0.0163 | ||
| + | Low frequencies --- 1089.3674 1693.9284 1693.9284 | ||
| + | </pre> | ||
| + | |||
| + | {| class="wikitable" | ||
| + | |mode||1||2||3||4||5 | ||
| + | |- | ||
| + | |wavenumber (cm<sup>-1</sup>)||1089||1694||1694||3461||3590||3590 | ||
| + | |- | ||
| + | |symmetry||A1||E||E||A1||E||E | ||
| + | |- | ||
| + | |intensity||145||14||14||1||0||0 | ||
| + | |} | ||
| + | |||
| + | ===NH<sub>3</sub> charges=== | ||
| + | [[File:Katw nh3 chargemap.PNG]] | ||
| + | {| class="wikitable" | ||
| + | |Atom||Charge (e) | ||
| + | |- | ||
| + | |N|| -1.13 | ||
| + | |- | ||
| + | |H<sub>3</sub>||0.38 | ||
| + | |} | ||
| + | |||
| + | ===NH<sub>3</sub> IR spectrum=== | ||
| + | [[File:Katw NH3 irphoto.PNG]] | ||
Revision as of 03:55, 31 March 2026
Contents
NH3 molecule
Calculation data
| name of submitted log file | KATW307_nh3opt1.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
Key bond distances and angles
| r(N-H) bond distance | 1.02Â |
| θ(H-N-H) bond angle | 106° |
Optimised molecule image
File history
3D NH molecule |
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0022 0.0047 0.0163 Low frequencies --- 1089.3674 1693.9284 1693.9284
| mode | 1 | 2 | 3 | 4 | 5 | |
| wavenumber (cm-1) | 1089 | 1694 | 1694 | 3461 | 3590 | 3590 |
| symmetry | A1 | E | E | A1 | E | E |
| intensity | 145 | 14 | 14 | 1 | 0 | 0 |
NH3 charges
| Atom | Charge (e) |
| N | -1.13 |
| H3 | 0.38 |
NH3 IR spectrum
Project molecule
Calculation data
| name of submitted log file | KATW307_nh3opt1.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
Key bond distances and angles
| r(N-H) bond distance | 1.02Â |
| θ(H-N-H) bond angle | 106° |
Optimised molecule image
File history
3D NH molecule |
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0022 0.0047 0.0163 Low frequencies --- 1089.3674 1693.9284 1693.9284
| mode | 1 | 2 | 3 | 4 | 5 | |
| wavenumber (cm-1) | 1089 | 1694 | 1694 | 3461 | 3590 | 3590 |
| symmetry | A1 | E | E | A1 | E | E |
| intensity | 145 | 14 | 14 | 1 | 0 | 0 |
NH3 charges
| Atom | Charge (e) |
| N | -1.13 |
| H3 | 0.38 |
NH3 IR spectrum
