GENERAL INFO
| Title: | /COPPER 2a2pin |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/841 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C49H55B2CuO4P2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2459.82751977 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2459.8275198 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5213 | 5.0840 | -2.9059 | 6.8331 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -334.1216 | -333.6175 | -338.8684 | 5.7752 | -1.5657 | 6.3069 |
Report data
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