GENERAL INFO
| Title: | _1_TD-DFT |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1873 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Serapian, Stefano |
| Formula: | C 25 H 20 N 2 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1298.76768272 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1298.7676827 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9317 | 6.8948 | -1.3180 | 7.2805 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -172.5280 | -203.6925 | -166.4466 | -19.2967 | -5.6344 | -4.5209 |
Report data
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