GENERAL INFO
| Title: | TSA2S |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79246 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | C53H46Cu192FeN6OS2 |
| Calculation type: | Geometry optimization TS |
| 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: | -5632.79086134 | Eh |
| low model | 0.422218833810 | Eh |
| high model | -5632.790861338170 | Eh |
| low real | 56.276336042630 | Eh |
| Oniom : Extrapolated energy | -5576.936744129350 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3230 | -1.7610 | -2.2059 | 3.1173 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -416.7567 | -444.6511 | -421.0921 | -2.3001 | 8.4438 | -30.7250 |
Report data
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