GENERAL INFO
| Title: | /COPPER 2b2pin-Cu |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/845 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C50H57B2CuO4P2 |
| 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: | -2499.12901728 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2499.1290173 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9909 | -1.0188 | 6.1682 | 6.9304 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -338.1249 | -332.7180 | -357.8483 | -0.1018 | -2.8188 | 0.4701 |
Report data
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