GENERAL INFO
| Title: | SP_B4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79255 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | Cu24 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4708.63947745 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4708.6394774 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0119 | -0.0394 | 0.0382 | 0.0561 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -306.1437 | -316.4961 | -307.4114 | -5.8428 | -0.3416 | 3.1214 |
Report data
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