GENERAL INFO
| Title: | /B3LYPD3_calculations c6-OAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9905 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 28 H 24 O 4 P 1 Pd 1 |
| 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 | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1851.00326084 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1851.0032608 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.6519 | -15.6553 | 27.7471 | 35.4961 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -279.2025 | -262.3986 | -330.6082 | 48.2272 | -93.6294 | 80.2566 |
Report data
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