GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-29-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472656 |
| 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 | 1.339308 |
| C1 | Ru8 | 1.999268 |
| C1 | N2 | 1.337218 |
| N2 | C3 | 1.458558 |
| N2 | C6 | 1.440290 |
| C3 | H14 | 1.105901 |
| C3 | H15 | 1.099820 |
| C3 | C4 | 1.525341 |
| C4 | N5 | 1.454202 |
| C4 | H17 | 1.100044 |
| C4 | H16 | 1.105872 |
| N5 | C7 | 1.440223 |
| C6 | H18 | 1.102694 |
| C6 | H19 | 1.098087 |
| C6 | H20 | 1.098407 |
| C7 | H21 | 1.099213 |
| C7 | H23 | 1.101625 |
| C7 | H22 | 1.101811 |
| Ru8 | C9 | 2.141912 |
| Ru8 | Cl13 | 2.390155 |
| Ru8 | Cl11 | 2.376427 |
| Ru8 | C10 | 2.314244 |
| Ru8 | C12 | 1.806662 |
| C9 | H26 | 1.081718 |
| C9 | C10 | 1.247588 |
| C10 | H27 | 1.078927 |
| C12 | H24 | 1.105201 |
| C12 | H25 | 1.104264 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62943175 | Eh |
| Nuclear Repulsion | 1238.83468116 | Eh |
| Electronic Energy | -2675.46411291 | Eh |
| One Electron Energy | -4473.39722529 | Eh |
| Two Electron Energy | 1797.93311238 | Eh |
| Potential Energy | -2806.00513401 | Eh |
| Kinetic Energy | 1369.37570226 | Eh |
| Virial Ratio | 2.04911269 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.30225 | 6.18086 | -0.12138 |
| y | 5.98301 | -5.78565 | 0.19736 |
| z | -63.17959 | 61.59698 | -1.58261 |
| μ [Debye] | 4.06557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62943175 | Eh |
| Dispersion correction | -0.03509 | Eh |
| Final Single Point Energy | -1436.66452175 | Eh |
| Nuclear Repulsion | 1238.83468116 | Eh |
| Zero point vibrational energy | 0.20957663 | Eh |
| Total enthalpy | -1436.43698403 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02560715 | Eh |
| Rotational entropy | 0.0153333 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06141494 | Eh |
| Final Gibbs free energy | -1436.49839897 | Eh |
Report data
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