GENERAL INFO
| Title: | /intermediates_pcm G41_PCM |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248526 |
| 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: | -4612.91511583 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4612.9151158 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.1087 | -13.9878 | 1.8259 | 16.7917 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -281.5386 | -275.5978 | -345.4120 | -4.7107 | 25.8383 | -4.8700 |
Report data
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