GENERAL INFO
| Title: | POM_ZrCp_def_TD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320591 |
| Program: | Gaussian 09 AM64L-G09RevB.01 |
| Author: | Garrido Barros, Pablo |
| Formula: | C9H13O39PW11Zr |
| Calculation type: | Single point Structure |
| Method(s): | RTPSSTPSS TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4412.26410636 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4412.2641064 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -244.2789 | -145.5132 | -364.7427 | 462.4755 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3879.3058 | -1893.7548 | -7700.4656 | -1847.5079 | -4641.1849 | -2749.6978 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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