GENERAL INFO
| Title: | optimisation-of_Re-MECP1+-to-guess_Re-MECP2_part2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/331635 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C32H35N3O |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UwB97XD TD-FC - Grimme-D2 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1479.21324485 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
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Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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Final Excitation Energies
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JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1479.21324485 | Eh |
| Zero-point correction | 0.612363 | Eh |
| Thermal correction to Energy | 0.643970 | Eh |
| Thermal correction to Enthalpy | 0.644914 | Eh |
| Thermal correction to Gibbs Free Energy | 0.544829 | Eh |
| Sum of electronic and zero-point Energies | -1478.532182 | Eh |
| Sum of electronic and thermal Energies | -1478.500575 | Eh |
| Sum of electronic and thermal Enthalpies | -1478.499631 | Eh |
| Sum of electronic and thermal Free Energies | -1478.599716 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000IR spectrum
Selected frequency:
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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Report data
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