GENERAL INFO
| Title: | TSA3-5_Ph_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97852 |
| 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: | -1548.10526663 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1548.1052666 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0158 | 15.0473 | 0.0747 | 16.6026 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.3402 | -193.3932 | -166.8008 | -15.3730 | 0.7898 | 1.1243 |
Report data
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