Difference between revisions of "Wolfeka"
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| Line 20: | Line 20: | ||
<pre> | <pre> | ||
Item Value Threshold Converged? | Item Value Threshold Converged? | ||
| − | Maximum Force 0. | + | Maximum Force 0.000002 0.000015 YES |
| − | RMS Force 0. | + | RMS Force 0.000001 0.000010 YES |
| − | Maximum Displacement 0. | + | Maximum Displacement 0.000010 0.000060 YES |
| − | RMS Displacement 0. | + | RMS Displacement 0.000006 0.000040 YES |
</pre> | </pre> | ||
| Line 34: | Line 34: | ||
===Optimised molecule image=== | ===Optimised molecule image=== | ||
| − | [[File:KATW | + | [[File:KATW n2f2opt1image.PNG|150px]] |
===File history=== | ===File history=== | ||
| Line 78: | Line 78: | ||
===Calculation data=== | ===Calculation data=== | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |name of submitted log file|| | + | |name of submitted log file|| KATW307_n2f2opt1.log |
|- | |- | ||
| − | |molecule|| | + | |molecule|| N<sub>2</sub>F<sub>2</sub> |
|- | |- | ||
|method|| RB3LYP | |method|| RB3LYP | ||
| Line 86: | Line 86: | ||
|basis set|| 6-31G(d,p) | |basis set|| 6-31G(d,p) | ||
|- | |- | ||
| − | |final energy|| - | + | |final energy|| -309.0124 |
|- | |- | ||
| − | |RMS gradient||1. | + | |RMS gradient||1.218e-06 |
|- | |- | ||
| − | |point group|| | + | |point group|| C2v |
|} | |} | ||
| Line 104: | Line 104: | ||
===Key bond distances and angles=== | ===Key bond distances and angles=== | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |r(N- | + | |r(N-N) bond distance|| 1.22Â |
| + | |- | ||
| + | |r(N-F) bond distance|| 1.39Â | ||
|- | |- | ||
| − | | θ( | + | | θ(N-N-F) bond angle|| 114° |
|} | |} | ||
Revision as of 04:05, 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 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000006 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_n2f2opt1.log |
| molecule | N2F2 |
| method | RB3LYP |
| basis set | 6-31G(d,p) |
| final energy | -309.0124 |
| RMS gradient | 1.218e-06 |
| point group | C2v |
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-N) bond distance | 1.22Â |
| r(N-F) bond distance | 1.39Â |
| θ(N-N-F) bond angle | 114° |
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
