GENERAL INFO
| Title: | b3pw91SP_I4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/64951 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C15H21AuP |
| Calculation type: | Single point Structure |
| Method(s): | RB3PW91 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1061.21896440 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1061.2189644 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5837 | 0.2906 | -1.6415 | 1.7663 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.7879 | -114.5010 | -53.1889 | -1.7702 | -9.7473 | 4.8157 |
Report data
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