GENERAL INFO
| Title: | /cluster_C/protonated PROT-Reac_ener_opt_freq_part2_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451309 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C7H19MgO19P3 |
| 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: | -2932.55992161 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2448.5915 | -1114.1946 | -2301.1876 | 3540.1263 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -312334.7457 | -64946.5257 | -275991.2051 | -141979.6679 | -293236.3905 | -133502.7194 |
Report data
This HTML file
