GENERAL INFO
| Title: | M-9trans-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327986 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C31H44Cl2HfN2O2 |
| 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: | -2435.79038223 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2435.7903822 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6027 | 3.3945 | -4.6936 | 6.3503 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -259.1035 | -254.3706 | -239.3463 | -11.4949 | -19.1558 | -35.8195 |
Report data
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