GENERAL INFO
| Title: | SP_B4b |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79257 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | Cu12 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2354.16721998 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2354.16722 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0025 | -0.0011 | 0.0174 | 0.0177 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.0624 | -160.4136 | -148.7889 | -0.3715 | -1.8868 | 0.0774 |
Report data
This HTML file
