GENERAL INFO
| Title: | /SPE TS_A3PPA4P_EXO_B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/722 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Artigas, Albert |
| Formula: | C 64 H 57 N 1 O 4 P 2 Rh 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4020.51328601 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4020.513286 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6469 | 7.5130 | -4.6574 | 9.2273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -345.8475 | -371.0221 | -403.1932 | 2.8453 | -28.0075 | 10.4829 |
Report data
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