GENERAL INFO
| Title: | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27024 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H37BrFeNiP2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -7652.27566057 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7652.2756606 | Eh |
Spin
S^2
S**2 before annihilation = 2.0110Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.0444 | 3.9303 | -3.9871 | 9.8009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -359.6862 | -290.5031 | -297.1838 | -5.5634 | 7.4628 | 1.3992 |
Report data
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