GENERAL INFO
| Title: | ch3ptph32_ch2cl2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66909 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C37H33P2Pt |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP - 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: | -2232.32496344 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0398 | 2.2226 | -0.2260 | 2.2344 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -222.0398 | -191.0037 | -227.4405 | 1.7074 | -1.0401 | -1.1739 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2232.32496343 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0398 | 2.2226 | -0.2260 | 2.2344 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -222.0399 | -191.0037 | -227.4405 | 1.7073 | -1.0401 | -1.1739 |
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