GENERAL INFO
| Title: | Sarcosine_0c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285161 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C3H8NO2 |
| 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 | C9 | 1.495182 |
| N1 | C2 | 1.494837 |
| N1 | H13 | 1.022294 |
| N1 | H14 | 1.018801 |
| C2 | C4 | 1.520935 |
| C2 | H3 | 1.090245 |
| C2 | H8 | 1.087244 |
| C4 | O6 | 1.342259 |
| C4 | O5 | 1.185013 |
| O6 | H7 | 0.966450 |
| C9 | H12 | 1.086583 |
| C9 | H10 | 1.086558 |
| C9 | H11 | 1.086309 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -324.14319287 | Eh |
| Nuclear Repulsion | 257.02657758 | Eh |
| Electronic Energy | -581.16977046 | Eh |
| One Electron Energy | -940.09766794 | Eh |
| Two Electron Energy | 358.92789748 | Eh |
| Potential Energy | -646.73313658 | Eh |
| Kinetic Energy | 322.58994371 | Eh |
| Virial Ratio | 2.00481493 | |
| Dispersion correction | -0.003571880 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18831 | 5.55839 | -2.62992 |
| y | -0.34329 | 0.42449 | 0.08120 |
| z | -0.01350 | -0.81060 | -0.82410 |
| μ [Debye] | 7.00827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -324.14319287 | Eh |
| Final Single Point Energy | -324.14780698 | |
| Nuclear Repulsion | 257.02657758 | Eh |
| Zero point vibrational energy | 0.12429766 | Eh |
| Dispersion correction | -0.003571880 | Eh |
| Total enthalpy | -324.01576394 | Eh |
| Final Gibbs free energy | -324.05399391 | Eh |
Report data
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