GENERAL INFO
| Title: | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 OH//m06l_molsimps/Mn_32a_34/OH HS Mn_32a_34_OH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196474 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14MnN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1390.55428338 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1390.5542834 | Eh |
Spin
S^2
S**2 before annihilation = 6.0467Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5470 | 16.4519 | 6.3063 | 17.9727 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.5439 | -165.2340 | -140.1527 | 23.5166 | 33.1731 | -21.0700 |
Report data
This HTML file
