GENERAL INFO
| Title: | TS1_(SP) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/54292 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C44H52F6IN2O12PRh2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 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: | -4178.89771778 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4178.8977178 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.0505 | 11.3457 | 5.6882 | 20.4621 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -540.9268 | -386.0365 | -421.3657 | 8.0004 | 46.7142 | 8.6203 |
Report data
This HTML file
