GENERAL INFO
| Title: | /CH2OH_rotation_isomers/opt/Single_Points TS2prime_syn_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35418 |
| 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: | -3101.13973953 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3101.1397395 | Eh |
Spin
S^2
S**2 before annihilation = 3.7707Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7352 | 3.7108 | -8.3978 | 9.9118 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -327.1089 | -321.1973 | -272.1853 | 8.7325 | -8.0260 | 4.3031 |
Report data
This HTML file
