GENERAL INFO
| Title: | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Cl G16_SP_BB_Benzene_oss |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27072 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C76H65ClFe2NiP4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8797.80495375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8797.8049538 | Eh |
Spin
S^2
S**2 before annihilation = 0.3440Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7032 | -1.4640 | -0.3952 | 1.6715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -520.7818 | -523.9618 | -526.1504 | 3.4994 | -6.9460 | -0.2180 |
Report data
This HTML file
