GENERAL INFO
| Title: | 1_R_TD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9269 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Fernández, Víctor |
| Formula: | C 16 H 16 N 5 Pt 1 |
| Calculation type: | Single point Structure |
| Method(s): | RTD-M06-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1011.53613937 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1011.5361394 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.9991 | 0.7154 | 3.1904 | 11.4748 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.5958 | -58.2742 | -152.0057 | -1.2101 | -5.1682 | 0.0408 |
Report data
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