GENERAL INFO
| Title: | DEA_tC_C-like_ss_B3LYP_ONIOM_abs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478300 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C39H46N14O14P2S |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP TD-FC Aug-CC-pVDZ UFF |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 0 1 0 1 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1236.68076679 | Eh |
| low model | -0.207958772737 | Eh |
| high model | -1235.880227446467 | Eh |
| low real | 0.189886463916 | Eh |
| Oniom : Extrapolated energy | -1235.482382209815 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -0.905787 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -25.8857 | -4.7679 | -2.6760 | 26.4568 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -246.5712 | -240.8857 | -167.6587 | 51.3654 | 8.5710 | 29.6805 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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