GENERAL INFO
| Title: | /M06_calculations bh_MECP_T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9886 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 26 H 20 O 2 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 3 |
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: | -1620.79314396 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1620.793144 | Eh |
Spin
S^2
S**2 before annihilation = 2.0129Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3591 | -6.0764 | 19.3985 | 20.6036 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -188.4770 | -209.3430 | -255.2479 | -1.4689 | -19.8780 | 15.8558 |
Report data
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