GENERAL INFO
| Title: | TpBr3CuN_t_v1_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36515 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C16H8BBr9CuN7O2S |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP nosymm - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -26380.0897482 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -26380.0897482 | Eh |
Spin
S^2
S**2 before annihilation = 2.0176Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0294 | -7.1171 | -1.9960 | 7.6652 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -301.3693 | -354.7039 | -341.2452 | 26.0454 | 9.6448 | -5.6951 |
Report data
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