GENERAL INFO
| Title: | SP_B1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88058 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C7H14AuNO2P |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - 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: | -957.591508632 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -957.5915086 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3389 | 7.9174 | -3.2452 | 8.8706 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.4163 | -88.8091 | -58.2143 | -4.2736 | -1.9845 | 28.4342 |
Report data
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