GENERAL INFO
| Title: | M-7-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327954 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C43H64Cl3HfN2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 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: | -3515.27186557 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3515.2718656 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.3759 | 4.7196 | -8.9186 | 13.1138 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -370.7036 | -430.4489 | -381.2463 | -18.5180 | -7.8024 | 10.2539 |
Report data
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