GENERAL INFO
| Title: | /positionsp1p2p3 NB10_Li_opt_freq_pos2_ra_sp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9384 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | Li 1 Nb 10 O 28 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | -5 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: | -2684.86205068 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2684.8620507 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -18.4424 | -0.0464 | -4.6249 | 19.0135 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -512.7380 | -720.3354 | -539.0187 | 1.4518 | 11.9394 | 0.3727 |
Report data
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