GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-3-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492664 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H12N2Ti |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.088532 |
| C1 | C2 | 1.412583 |
| C1 | C5 | 1.416150 |
| C1 | Ti6 | 2.378604 |
| C2 | H13 | 1.090046 |
| C2 | C3 | 1.418255 |
| C2 | Ti6 | 2.425110 |
| C3 | H12 | 1.089579 |
| C3 | C4 | 1.412728 |
| C4 | H14 | 1.088817 |
| C4 | C5 | 1.418454 |
| C4 | Ti6 | 2.400221 |
| C5 | H15 | 1.088822 |
| C5 | Ti6 | 2.347522 |
| Ti6 | C7 | 2.371996 |
| Ti6 | N10 | 1.693146 |
| Ti6 | N11 | 1.899589 |
| C7 | H21 | 1.093377 |
| C7 | H17 | 1.093207 |
| C7 | C8 | 1.341060 |
| C8 | C9 | 1.312842 |
| C9 | H22 | 1.095545 |
| C9 | H23 | 1.089806 |
| N10 | H18 | 1.018777 |
| N11 | H19 | 1.016172 |
| N11 | H20 | 1.015887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1269.92132933 | Eh |
| Nuclear Repulsion | 832.96035733 | Eh |
| Electronic Energy | -2102.88168667 | Eh |
| One Electron Energy | -3389.32534416 | Eh |
| Two Electron Energy | 1286.44365749 | Eh |
| Potential Energy | -2533.93911232 | Eh |
| Kinetic Energy | 1264.01778299 | Eh |
| Virial Ratio | 2.00467046 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.57976 | 2.05292 | -0.52684 |
| y | -1.38940 | 1.38508 | -0.00431 |
| z | 2.14108 | -1.77762 | 0.36346 |
| μ [Debye] | 1.62692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1269.92132933 | Eh |
| Dispersion correction | -0.02581998 | Eh |
| Final Single Point Energy | -1269.94714931 | Eh |
| Nuclear Repulsion | 832.96035733 | Eh |
| Zero point vibrational energy | 0.18136281 | Eh |
| Total enthalpy | -1269.75246565 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01609595 | Eh |
| Rotational entropy | 0.01433201 | Eh |
| Translational entropy | 0.01973559 | Eh |
| Final entropy | 0.05016355 | Eh |
| Final Gibbs free energy | -1269.8026292 | Eh |
Report data
This HTML file
