GENERAL INFO
| Title: | /cluster_C/deprotonated Reag_ener_opt_freq_part1_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451322 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C7H18MgO19P3 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 4.000000 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2931.96345416 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3057.1637 | -1410.3676 | -2897.8480 | 4442.1740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -389426.6858 | -83181.5285 | -350075.8076 | -179521.0896 | -368878.0580 | -170277.7938 |
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