GENERAL INFO
| Title: | /water/complexes aq-iniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14558 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 I 1 Ni 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -525.709637224 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -525.7096372 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.3610 | 0.9248 | 1.7554 | 3.0840 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.8169 | -56.8743 | -58.2507 | -1.3667 | -2.5797 | -1.0149 |
Report data
This HTML file
