GENERAL INFO
| Title: | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M25 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319825 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Foscato, Marco |
| Formula: | C16H24N4O8 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1444.55462959 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1444.5546296 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0020 | -0.0036 | 39.1509 | 39.1509 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -274.4581 | -283.4833 | -251.4816 | -16.7395 | -0.0072 | 0.0012 |
Report data
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