GENERAL INFO
| Title: | minRR_correct |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4742 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C48H79MnN4O5Si2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 2,2,2-TriFluoroEthanol |
| Eps= 26.726000 | |
| Eps(inf)= 1.665906 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4199.99407668 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4199.9940767 | Eh |
Spin
S^2
S**2 before annihilation = 2.6803Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.0445 | -19.2153 | 4.2997 | 20.5973 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -305.1481 | -272.3929 | -347.7839 | -23.0256 | -29.7149 | 1.4770 |
Report data
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