GENERAL INFO
| Title: | SP_B5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79252 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | CCu24O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4822.01129728 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4822.0112973 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2519 | 0.5100 | -1.0092 | 1.1585 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -318.0544 | -332.8973 | -307.0344 | -5.2812 | 0.4470 | 2.8302 |
Report data
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