GENERAL INFO
| Title: | A2S |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79241 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | C53H46Cu192FeN6OS2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | ONIOM B3LYP UFF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 0 1 0 1 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5632.82185973 | Eh |
| low model | 0.458904806820 | Eh |
| high model | -5632.821859733307 | Eh |
| low real | 56.310405924756 | Eh |
| Oniom : Extrapolated energy | -5576.970358615371 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3306 | -1.5222 | -2.0580 | 4.2006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -426.1372 | -442.1303 | -426.1837 | -0.4732 | 10.7780 | -28.2946 |
Report data
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