GENERAL INFO
| Title: | /B3LYPD3_calculations c5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9912 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 26 H 20 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: | -1471.38375990 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1471.3837599 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6910 | -13.2453 | 17.7510 | 22.6394 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.8369 | -214.2744 | -236.4538 | 12.2305 | -24.9675 | 40.2620 |
Report data
This HTML file
