GENERAL INFO
| Title: | 2_R_TD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9249 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C 16 H 15 N 4 Pt 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -956.199443151 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -956.1994432 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -14.4955 | 1.0636 | 2.0208 | 14.6742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.3598 | -51.1837 | -144.7207 | 5.4030 | -6.1161 | 1.8029 |
Report data
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