GENERAL INFO
| Title: | /Diaminoalkane/Doubly_protonated n_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330881 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C4H14N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.525890 |
| C1 | H3 | 1.090184 |
| C1 | N4 | 1.513418 |
| C1 | H2 | 1.090185 |
| N4 | H19 | 1.023145 |
| N4 | H6 | 1.023833 |
| N4 | H5 | 1.023151 |
| C7 | H9 | 1.094630 |
| C7 | H8 | 1.094636 |
| C7 | C10 | 1.537095 |
| C10 | H11 | 1.094637 |
| C10 | C13 | 1.526004 |
| C10 | H12 | 1.094652 |
| C13 | H14 | 1.090182 |
| C13 | N16 | 1.513576 |
| C13 | H15 | 1.090151 |
| N16 | H20 | 1.023116 |
| N16 | H17 | 1.023833 |
| N16 | H18 | 1.023144 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -269.99373571461803 | Eh |
| Nuclear Repulsion | 266.87270539879393 | Eh |
| Electronic Energy | -536.86644094762778 | Eh |
| One Electron Energy | -872.85034626981792 | Eh |
| Two Electron Energy | 335.98390532219014 | Eh |
| Potential Energy | -538.85386128109383 | Eh |
| Kinetic Energy | 268.86012556647580 | Eh |
| Virial Ratio | 2.00421635653764 | |
| Dispersion correction | -0.024526532 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -269.99373571 | Eh |
| Final Single Point Energy | -270.0251099 | |
| Nuclear Repulsion | 266.8727054 | Eh |
| Zero point vibrational energy | 0.19953348 | Eh |
| Dispersion correction | -0.024526532 | Eh |
| Total enthalpy | -269.81626855 | Eh |
| Final Gibbs free energy | -269.85780736 | Eh |
Report data
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