GENERAL INFO
| Title: | A1_Me_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97826 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C4H12AuP |
| 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: | -636.960065105 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -636.9600651 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.8421 | 0.0022 | 0.0056 | 7.8421 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.6045 | -63.3188 | -63.3227 | -5.5956 | -0.0305 | 0.0158 |
Report data
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