GENERAL INFO
| Title: | TSald |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/657 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.7921 | 15.4609 | -3.6792 | 16.5994 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -739.8298 | -712.0751 | -787.7204 | 69.2085 | 2.6962 | 9.1484 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5516 | 15.2421 | -2.6069 | 16.1194 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -741.9067 | -713.5850 | -784.9080 | 66.8244 | 8.0377 | 13.2970 |
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