GENERAL INFO
| Title: | /B3LYPD3_calculations c4-OAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9911 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 28 H 24 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: | -1700.58620775 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1700.5862077 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.3408 | -15.9866 | 13.9921 | 23.6280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -227.9465 | -261.9085 | -241.0382 | 36.1815 | -35.0451 | 33.6553 |
Report data
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