GENERAL INFO
| Title: | spmnme2-zrcl5_aq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33937 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Morán, Lucía |
| Formula: | C6H12Cl5N2Zr |
| 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: | -2693.96555054 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2693.9655505 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 17.0138 | -0.0004 | 1.5639 | 17.0855 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.2382 | -155.4705 | -166.5246 | 0.0001 | 2.6317 | -0.0030 |
Report data
This HTML file
