GENERAL INFO
| Title: | SP_flno2obn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93137 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C28H22N2O5 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Ethanol |
| Eps= 24.852000 | |
| Eps(inf)= 1.852593 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1566.16493859 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1566.1649386 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2421 | 0.3651 | -8.1091 | 9.1589 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -241.9998 | -190.2060 | -243.4213 | 18.3057 | 7.9037 | 9.4905 |
Report data
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