GENERAL INFO
| Title: | SP_B4c |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79256 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | Cu14 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2746.62039147 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2746.6203915 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0302 | 0.0375 | -0.0199 | 0.0521 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -184.3892 | -180.3700 | -178.3081 | -0.0120 | -0.2206 | 3.6895 |
Report data
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