GENERAL INFO
| Title: | TETRAMETHYLAMINE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285773 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C4H12N |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C5 | 1.493046 |
| N1 | C2 | 1.493029 |
| N1 | C4 | 1.492995 |
| N1 | C3 | 1.492985 |
| C2 | H6 | 1.087142 |
| C2 | H7 | 1.087132 |
| C2 | H8 | 1.087129 |
| C3 | H10 | 1.087145 |
| C3 | H9 | 1.087138 |
| C3 | H11 | 1.087128 |
| C4 | H14 | 1.087149 |
| C4 | H12 | 1.087132 |
| C4 | H13 | 1.087131 |
| C5 | H17 | 1.087144 |
| C5 | H16 | 1.087134 |
| C5 | H15 | 1.087123 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -214.18315873 | Eh |
| Nuclear Repulsion | 212.95216972 | Eh |
| Electronic Energy | -427.13532845 | Eh |
| One Electron Energy | -699.60666883 | Eh |
| Two Electron Energy | 272.47134037 | Eh |
| Potential Energy | -427.05198551 | Eh |
| Kinetic Energy | 212.86882677 | Eh |
| Virial Ratio | 2.00617437 | |
| Dispersion correction | -0.004501228 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00062 | 0.00058 | -0.00004 |
| y | -0.00013 | 0.00011 | -0.00001 |
| z | 0.00023 | -0.00015 | 0.00007 |
| μ [Debye] | 0.00022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -214.18315873 | Eh |
| Final Single Point Energy | -214.18850895 | |
| Nuclear Repulsion | 212.95216972 | Eh |
| Zero point vibrational energy | 0.16494145 | Eh |
| Dispersion correction | -0.004501228 | Eh |
| Total enthalpy | -214.01606705 | Eh |
| Final Gibbs free energy | -214.05241475 | Eh |
Report data
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