GENERAL INFO
| Title: | PPN-carbonate-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327933 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C43H40ClNO3P2 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3083.95571990 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3083.9557199 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -21.9726 | 20.3944 | 5.9955 | 30.5724 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -425.7875 | -429.4060 | -205.3744 | 135.0640 | -93.2566 | 102.6749 |
Report data
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