GENERAL INFO
| Title: | /CH2OH_rotation_isomers/opt/Single_Points TS2prime_anti_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35416 |
| 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: | -3101.14224911 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3101.1422491 | Eh |
Spin
S^2
S**2 before annihilation = 3.7697Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1427 | 0.8375 | -6.6984 | 6.8465 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -313.7975 | -321.7250 | -259.8023 | 1.0020 | 0.8376 | -6.3388 |
Report data
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