GENERAL INFO
| Title: | Zr6-TS1-intra_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1209 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C26H52NO37PZr6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4484.76270301 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4484.762703 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.7076 | -12.9964 | 8.1953 | 18.1743 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -489.3927 | -608.6533 | -403.7074 | 49.6812 | 1.8072 | -15.2512 |
Report data
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