GENERAL INFO
| Title: | /Int-2/charges diP_wB97XD_def2svp_SMD-DCM_ener_popmk |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486106 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco |
| Formula: | C24H20O2P2 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1758.28761694 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1758.2876169 | Eh |
Spin
S^2
S**2 before annihilation = 0.7606ESP charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8275 | -5.7769 | -0.8632 | 8.2509 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.3464 | -154.6246 | -118.2551 | 2.3539 | -11.8610 | 16.3094 |
Report data
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