GENERAL INFO
| Title: | TpBr3CuNH_v2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36510 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C16H9BBr9CuN7O2S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -26380.7558562 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -26380.7558562 | Eh |
Spin
S^2
S**2 before annihilation = 0.7551Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8599 | -5.7526 | 0.3665 | 7.5396 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -362.2989 | -332.3383 | -344.3310 | 27.8703 | -12.2703 | 4.1153 |
Report data
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