GENERAL INFO
| Title: | /Int-4/optimisation-frequencies_conformational_exploration int4_wB97XD_def2svp_SMD-DCM_scan |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486117 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco |
| Formula: | C22H19NO2P |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: |
Frozen section
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: | -1395.23930572 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.1154 | -13.2567 | 5.1305 | 17.4466 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -203.7045 | -186.9732 | -149.4621 | -33.6504 | 9.3186 | 12.7269 |
Report data
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