GENERAL INFO
| Title: | TpBr3Cu_v2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36525 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C9HBBr9CuN6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -25505.5696124 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -25505.5696124 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0595 | -0.4678 | -0.4370 | 2.1567 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -258.3953 | -274.0637 | -273.2800 | 5.4168 | 7.4095 | 1.9933 |
Report data
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