GENERAL INFO
| Title: | NBO_B2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/64793 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C10H19AuP |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - 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: | -869.732862283 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -869.7328623 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7696 | 11.8063 | 1.1457 | 12.4464 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.0659 | 24.2499 | -91.8498 | -3.1939 | 0.3067 | 6.4596 |
Report data
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