GENERAL INFO
| Title: | /other_bases/DABCO DABCO-proS-1_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53569 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C43H48CuN4O5S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2857.76660302 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2857.766603 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.4629 | 42.0386 | 19.5942 | 49.2159 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -188.5798 | 91.0698 | -223.9857 | 115.4674 | 75.9459 | 171.3784 |
Report data
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