GENERAL INFO
| Title: | M-6-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327950 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C43H64Cl2HfN2O4 |
| 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: | -3055.02208880 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3055.0220888 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8239 | 3.3954 | -11.2676 | 14.1316 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -366.1901 | -323.0610 | -342.8820 | 1.2130 | 13.5649 | -19.3273 |
Report data
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