GENERAL INFO
| Title: | adduct-2_tba-mediated |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/399 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Sole, Albert |
| Formula: | C84H94N5O86P2Sn2W22 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -7 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -12188.3963789 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -12188.3963789 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -997.5195 | -428.4968 | -1046.7124 | 1508.0655 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -31601.1678 | -8396.9209 | -35732.1000 | -12468.1989 | -30710.3348 | -14258.6581 |
Report data
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