Difference between revisions of "Marshaluke"
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| Line 107: | Line 107: | ||
|Final Energy|| -309.012413 | |Final Energy|| -309.012413 | ||
|- | |- | ||
| − | |RMS Gradient|| 0. | + | |RMS Gradient|| 0.000003 |
|- | |- | ||
|Point Group|| C2v | |Point Group|| C2v | ||
| Line 115: | Line 115: | ||
<pre> | <pre> | ||
Item Value Threshold Converged? | Item Value Threshold Converged? | ||
| − | Maximum Force 0. | + | Maximum Force 0.000007 0.000015 YES |
| − | RMS Force 0. | + | RMS Force 0.000004 0.000010 YES |
| − | Maximum Displacement 0. | + | Maximum Displacement 0.000014 0.000060 YES |
| − | RMS Displacement 0. | + | RMS Displacement 0.000010 0.000040 YES |
</pre> | </pre> | ||
<pre> | <pre> | ||
| − | Low Frequencies-- - | + | Low Frequencies-- -0.0023, -0.0018, -0.0016, 3.7873, 4.1532, 5.0933 |
| − | Low Frequencies-- 347. | + | Low Frequencies-- 347.8869, 561.2422, 771.6024 |
</pre> | </pre> | ||
| Line 155: | Line 155: | ||
|Mode||1||2||3||4||5||6 | |Mode||1||2||3||4||5||6 | ||
|- | |- | ||
| − | |Wavenumber(cm<sup>-1</sup>)|| 348|| 561|| | + | |Wavenumber(cm<sup>-1</sup>)|| 348|| 561|| 772|| 949|| 987|| 1637 |
|- | |- | ||
| − | |Symmetry|| A<sub>1</sub>|| A<sub>2</sub>|| | + | |Symmetry|| A<sub>1</sub>|| A<sub>2</sub>|| B<sub>2</sub>|| A<sub>1</sub>|| B<sub>2</sub>|| A<sub>1</sub> |
|- | |- | ||
|Intensity(arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21 | |Intensity(arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21 | ||
Revision as of 03:40, 10 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
Low Frequencies-- -5.6864, -3.6131, -3.6124, -0.0008, 0.0047, 0.0163 Low Frequencies-- 1089.3674, 1693.9284, 1693.9284
Optimised Structure Image
Jmol Rotateable Structure
logfile: Media:LAM_OPT_NH3_POP.LOG
Optimised NH3 Molecule |
Important Geometric Parameters
Optimised bond angle and distance for NH3
| Coord | Value |
| r(N-H) | 1.02Å |
| θ | 106° |
Vibrations
Table of vibrations:
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| Wavenumber(cm-1) | 1089 | 1694 | 1694 | 3461 | 3590 | 3590 |
| Symmetry | A1 | E | E | A1 | E | E |
| Intensity(arbitrary units) | 145 | 14 | 14 | 1 | 0 | 0 |
Gaussian copy of IR spectra:
Questions and Answers
Charges
Image of NBO charges colour coded, red for negative, green for positive. Next to it is the scale and reference for the charge distribution. The scale is -1.125 to 1.125
Table of NH3 charges:
| Atom | Charge |
| N | -1.13 |
| H | 0.38 |
Molecular Orbitals
| Real 2A1 Orbital | LCAO Orbital |
 |
|
Project Molecule: N2F2
Calculation Data
| Log file name | LAM_N2F2_OPT_POP.LOG |
| Molecule | N2F2 |
| Method | RB3LYP |
| Basis Set | 6-31G(d,p) |
| Final Energy | -309.012413 |
| RMS Gradient | 0.000003 |
| Point Group | C2v |
Item Table
Item Value Threshold Converged?
Maximum Force 0.000007 0.000015 YES
RMS Force 0.000004 0.000010 YES
Maximum Displacement 0.000014 0.000060 YES
RMS Displacement 0.000010 0.000040 YES
Low Frequencies-- -0.0023, -0.0018, -0.0016, 3.7873, 4.1532, 5.0933 Low Frequencies-- 347.8869, 561.2422, 771.6024
Optimised Structure Image
Jmol Rotateable Structure
logfile: File:LAM N2F2 OPT POP.LOG
Optimised N2F2 Molecule |
Important Geometric Parameters
Optimised bond angle and distance for N2F2
| Coord | Value |
| r(N=N) | 1.22Å |
| r(N-F) | 1.39Å |
| θ | 114° |
Vibrations
Table of vibrations:
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| Wavenumber(cm-1) | 348 | 561 | 772 | 949 | 987 | 1637 |
| Symmetry | A1 | A2 | B2 | A1 | B2 | A1 |
| Intensity(arbitrary units) | 1 | 0 | 75 | 75 | 81 | 21 |
Gaussian copy of IR spectra:
Questions and Answers
Charges
Image of NBO charges colour coded, red for negative, green for positive. Next to it is the scale and reference for the charge distribution. The scale is -1.125 to 1.125
Table of N2F2 charges:
| Atom | Charge |
| N | -1.13 |
| F | 0.38 |
Molecular Orbitals
| Real 2A1 Orbital | LCAO Orbital |
|
|
