GENERAL INFO
| Title: | /M06_calculations bh_TS_3re |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9851 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 23 H 23 O 2 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1508.38296761 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1508.3829676 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6805 | 0.4861 | -1.7729 | 3.2503 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -166.4065 | -162.8315 | -166.1274 | -3.5566 | 0.2125 | 1.8094 |
Report data
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