GENERAL INFO
| Title: | nacnacsicop4p4_NMR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110034 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C29H41CoN2P8Si |
| Calculation type: | Single point Structure |
| Method(s): | nmr pbe1pbe nosymm - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5640.04854690 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5640.0485469 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.3509 | 0.1028 | -17.5132 | 19.8535 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -294.4826 | -315.3428 | -315.2937 | 0.0212 | -13.7501 | -0.1117 |
Report data
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