GENERAL INFO
| Title: | /B3LYPD3_calculations TS-4-c2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9913 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 31 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: | -1817.29871340 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1817.2987134 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0971 | -15.3359 | 4.5662 | 16.0016 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.8918 | -261.8499 | -227.9816 | 25.7951 | -5.6960 | 12.3998 |
Report data
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