GENERAL INFO
| Title: | _2constrained_TD-DFT |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1864 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Serapian, Stefano |
| Formula: | C 31 H 23 N 2 O 42 P 1 Sn 1 W 11 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -4 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: | -5758.33247866 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5758.3324787 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.1174 | 0.7331 | -10.5890 | 14.6638 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -891.3365 | -952.4746 | -825.1067 | -48.3779 | 51.6516 | -36.0157 |
Report data
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