GENERAL INFO
| Title: | /protodemetalation/opt/Single_Points E_syn_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35450 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C61H57ClCoNO3P2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3928.47574520 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3928.4757452 | Eh |
Spin
S^2
S**2 before annihilation = 3.7609Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 17.4330 | 7.3273 | -22.7544 | 29.5865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -275.6424 | -334.0592 | -427.8745 | 57.3770 | -13.2969 | -54.7346 |
Report data
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