GENERAL INFO
| Title: | /dispersion/Ni_17/Eoh dispersion_Ni-17-OH-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193773 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 44 H 37 N 8 Ni 1 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 4 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2381.28999259 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2381.2899926 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 1.4883Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8672 | -1.2576 | -6.6519 | 6.8251 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 294.9289 | 294.4742 | -283.8044 | -0.0927 | 1.2100 | 2.5863 |
Report data
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