GENERAL INFO
| Title: | 1oF-d(solid)_NR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250889 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Castro, Abril C. |
| Formula: | C36H60F10I2Ni2P4 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4132.81592487 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4132.8159249 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2653 | 0.4885 | -1.6457 | 1.7371 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -435.8396 | -350.9765 | -419.9305 | 6.5265 | 15.9815 | 0.9762 |
Report data
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