GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-29-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472716 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339858 |
| C1 | Ru8 | 2.000988 |
| C1 | N2 | 1.335220 |
| N2 | C3 | 1.458479 |
| N2 | C6 | 1.442867 |
| C3 | H15 | 1.099926 |
| C3 | H14 | 1.105489 |
| C3 | C4 | 1.526740 |
| C4 | N5 | 1.454256 |
| C4 | H17 | 1.100265 |
| C4 | H16 | 1.105846 |
| N5 | C7 | 1.439613 |
| C6 | H18 | 1.101160 |
| C6 | H20 | 1.097915 |
| C6 | H19 | 1.100968 |
| C7 | H21 | 1.099516 |
| C7 | H23 | 1.101127 |
| C7 | H22 | 1.101784 |
| Ru8 | C9 | 2.146529 |
| Ru8 | Cl13 | 2.391518 |
| Ru8 | Cl11 | 2.374571 |
| Ru8 | C12 | 1.805376 |
| Ru8 | C10 | 2.319110 |
| C9 | H26 | 1.081474 |
| C9 | C10 | 1.246537 |
| C10 | H27 | 1.078770 |
| C12 | H25 | 1.104330 |
| C12 | H24 | 1.105264 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62947493 | Eh |
| Nuclear Repulsion | 1238.33802984 | Eh |
| Electronic Energy | -2674.96750477 | Eh |
| One Electron Energy | -4472.43928693 | Eh |
| Two Electron Energy | 1797.47178216 | Eh |
| Potential Energy | -2806.00300269 | Eh |
| Kinetic Energy | 1369.37352776 | Eh |
| Virial Ratio | 2.04911439 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.85738 | 4.79092 | -0.06646 |
| y | 6.49499 | -6.33871 | 0.15629 |
| z | -63.44332 | 61.84097 | -1.60235 |
| μ [Debye] | 4.09567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62947493 | Eh |
| Dispersion correction | -0.03508018 | Eh |
| Final Single Point Energy | -1436.66455511 | Eh |
| Nuclear Repulsion | 1238.33802984 | Eh |
| Zero point vibrational energy | 0.20957005 | Eh |
| Total enthalpy | -1436.43698582 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02591871 | Eh |
| Rotational entropy | 0.01533548 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06172867 | Eh |
| Final Gibbs free energy | -1436.4987145 | Eh |
Report data
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