GENERAL INFO
| Title: | /intermediates_pcm G75_PCM |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248527 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C16H16F12N8Si2Zn |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Methanol |
| Eps= 32.613000 | |
| Eps(inf)= 1.765709 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4612.89097773 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4612.8909777 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7832 | -6.1012 | 15.5616 | 16.8098 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -334.9325 | -270.2280 | -313.7183 | 11.2904 | 26.1875 | 2.0593 |
Report data
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