GENERAL INFO
| Title: | /HFIP_FES/TS2_hfip TS2_sp_hfip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302072 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C30H38ClF6AuN2O |
| 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: | -2544.28802719 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2544.2880272 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.3530 | 1.0935 | 2.0464 | 11.5877 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.7803 | -250.8505 | -258.2165 | 19.2970 | -2.5248 | 0.7038 |
Report data
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