GENERAL INFO
| Title: | i4BAr4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61740 |
| 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: | -6361.38691569 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6361.3869157 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.4998 | 16.3656 | 39.3477 | 43.4548 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -412.5285 | -976.2271 | -548.4810 | -116.0381 | -513.9445 | -381.5933 |
Report data
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