GENERAL INFO
| Title: | A3_Ph_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97835 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C20H21AuIP |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | IodoMethane |
| Eps= 6.865000 | |
| Eps(inf)= 2.365444 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1548.14704213 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1548.1470421 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5647 | -2.9338 | -9.3646 | 10.8230 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -166.6528 | -162.2161 | -215.9262 | -0.3139 | 5.6450 | -11.3845 |
Report data
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