GENERAL INFO
| Title: | /C_S/bigbasis TMTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337257 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C40H68NNiO2P2KS |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4960.93073190 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4960.9307319 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5901 | -0.0246 | 3.9240 | 3.9682 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -326.2263 | -291.9810 | -340.6161 | -6.4120 | 34.2322 | 14.7752 |
Report data
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