GENERAL INFO
| Title: | /B3LYPD3_calculations TS-c8-c9-OAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9896 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 36 H 28 O 2 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: | -2007.86267805 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2007.8626781 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.2271 | -13.2072 | 21.2836 | 30.9782 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -333.1816 | -279.5440 | -336.2636 | 48.2165 | -73.4231 | 51.9452 |
Report data
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