GENERAL INFO
| Title: | /HFIP_FES/TS1_hfip TS1_sp_hfip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302074 |
| 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 | Generic |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1871.33038153 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1871.3303815 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.5018 | -8.9021 | -6.1746 | 12.6351 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -186.7213 | -258.5113 | -200.6230 | 1.9703 | 23.7539 | -12.7338 |
Report data
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