GENERAL INFO
| Title: | i4BAr4F_1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61741 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C78H70BCuF24N3O3P |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6361.40068039 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6361.4006804 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 37.7239 | -20.6782 | -9.4658 | 44.0486 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1832.1015 | -723.9380 | -826.5615 | 401.9313 | 529.1040 | -241.5040 |
Report data
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