GENERAL INFO
| Title: | /Benchmarking_for_Open_System Fc(+)_tpss_II |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251386 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Luthra, Mahika |
| Formula: | C10H10Fe |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSTPSS - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1651.00315832 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1651.0031583 | Eh |
Spin
S^2
S**2 before annihilation = 0.7701Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.4478 | 12.1072 | 0.0051 | 15.9919 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.4566 | -29.9420 | -56.6729 | 30.1637 | -0.7602 | 0.7740 |
Report data
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