GENERAL INFO
| Title: | SP_flobn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93128 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C28H24O |
| 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: | -1157.02284291 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1157.0228429 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4432 | -0.1481 | 1.1521 | 1.2433 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.4057 | -155.2658 | -156.7427 | -0.6109 | 3.1228 | -5.8444 |
Report data
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