GENERAL INFO
| Title: | _2constrained_TD-DFT |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1893 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Serapian, Stefano |
| Formula: | C 32 H 26 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: | -1568.90247784 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1568.9024778 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5393 | 1.1826 | 3.0068 | 5.5718 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -154.0113 | -215.8008 | -206.2155 | 18.7459 | 12.9733 | -1.3523 |
Report data
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