GENERAL INFO
| Title: | /DCM_FES/G_AuIPrpropyne AuIPrpropyne_sp_dcm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302096 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C30H40AuN2 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
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: | -1411.06057854 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1411.0605785 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.6089 | 5.5984 | -6.2102 | 15.9722 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.1538 | -171.8582 | -177.5170 | -18.4073 | 25.1786 | -13.6443 |
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