GENERAL INFO
| Title: | 4_R_TD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9264 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C 18 H 18 N 3 Pt 1 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 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: | -979.424294427 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -979.4242944 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -14.6896 | 0.7646 | 2.1590 | 14.8671 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -63.0384 | -59.7955 | -150.1166 | -1.6870 | -7.3737 | -0.0475 |
Report data
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