GENERAL INFO
| Title: | H2PtV6-opt-5e-S4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195385 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lang, Zhongling |
| Formula: | H2O28PtV9 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | -10 4 |
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: | -2870.28494851 | Eh |
Spin
S^2
S**2 before annihilation = 4.8136Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -249.1526 | 50.6004 | 157.8236 | 299.2419 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1882.1335 | -855.2130 | -1167.5182 | 275.5963 | 800.3945 | -34.3536 |
Report data
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