GENERAL INFO
| Title: | A1T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79295 |
| 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 3 0 3 0 3 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5632.82170288 | Eh |
| low model | 0.534682021526 | Eh |
| high model | -5632.821702878928 | Eh |
| low real | 56.385708271571 | Eh |
| Oniom : Extrapolated energy | -5576.970676628883 | Eh |
Spin
S^2
S**2 before annihilation = 2.0108Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5211 | -2.8140 | -1.3278 | 3.4635 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -392.0665 | -450.5995 | -420.7351 | -0.6121 | 4.6131 | -29.4271 |
Report data
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