GENERAL INFO
| Title: | /other_bases/TEA TEA-proR-4_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53559 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C43H51CuN3O5S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2804.83765355 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2804.8376536 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.9625 | 44.8836 | -21.5811 | 51.4617 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -229.7178 | 185.3122 | -200.7613 | 90.0259 | -57.7209 | -197.6533 |
Report data
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