GENERAL INFO
| Title: | cop3p5_NMR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110030 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | CoP8 |
| Calculation type: | Single point Structure |
| Method(s): | nmr pbe1pbe nosymm - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 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: | -4112.86757674 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4112.8675767 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7181 | 0.0059 | 0.0069 | 1.7181 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.6569 | -134.1646 | -134.3493 | -0.0070 | -0.0040 | 0.0091 |
Report data
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