GENERAL INFO
| Title: | ts-56 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315361 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Kiriakidi, Sofia |
| Formula: | C43H47F6AuN2O2PS |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3401.10989133 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3401.1098913 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6991 | -13.4494 | 0.8168 | 13.5809 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -285.5655 | -308.0033 | -329.2894 | -16.8199 | 16.3377 | -18.8331 |
Report data
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