GENERAL INFO
| Title: | TD_A_ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29428 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C19H15N5Pd |
| Calculation type: | Single point Structure |
| Method(s): | UM06 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1132.93419284 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1132.9341928 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4054 | 0.1659 | 1.0855 | 2.6442 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -170.2260 | -118.6750 | -145.8407 | -0.7117 | 15.7212 | -0.9898 |
Report data
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