GENERAL INFO
| Title: | /other_bases/TEA TEA-proS-4-lowest_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53549 |
| 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: | -2804.84255937 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2804.8425594 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.4563 | 42.5137 | 19.5059 | 49.2625 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -186.9768 | 97.2772 | -212.0655 | 102.4374 | 73.5804 | 173.5122 |
Report data
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