GENERAL INFO
| Title: | /CH2OH_rotation_isomers/opt/Single_Points Cdoubleprime_Z_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35422 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C53H45CoO3P2 |
| 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: | -3101.15286146 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3101.1528615 | Eh |
Spin
S^2
S**2 before annihilation = 3.7889Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2621 | 5.8123 | -2.4637 | 6.4378 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -297.5525 | -324.3200 | -268.1535 | 12.5362 | 15.0406 | 4.6105 |
Report data
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