GENERAL INFO
| Title: | /mechanism_and_profile/INu INu-2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53417 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C27H27CuN2O4S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -2050.60026840 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2050.6002684 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5229 | -11.1884 | -1.3522 | 12.1435 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -199.6138 | -361.7472 | -220.8610 | 38.0924 | 35.8329 | -91.2408 |
Report data
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