GENERAL INFO
| Title: | /DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_sp_dcm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302101 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C30H40ClAuN2 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1871.35577198 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1871.355772 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.6306 | 2.6467 | -6.3869 | 11.8552 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.9779 | -221.9361 | -216.9690 | 6.1035 | -17.6489 | 3.6891 |
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