GENERAL INFO

Title: H6H_ONIOM_RI-C7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1366
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wojdyła, Zuzanna
Formula: C1664H3093FeN407O753S11
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -12 5 1 5 1 5

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -3583.11959782 Eh
low model 118.770662604689 Eh
high model -3347.666376471544 Eh
low real 105.467268311130 Eh
Oniom : Extrapolated energy -3360.969770765103 Eh

Energy Value Units
HF -116.6825587 Eh

Spin

S^2

S**2 before annihilation = 7.0086

Dipole moment (Debye)

Dipole moment

X Y Z Total
-288.5608 -89.1808 233.1787 381.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-7188.4255 -13971.2215 -14861.2266 4364.2918 1419.8434 -4602.8379

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