GENERAL INFO

Title: /LackingHydrogenBond H6H_ONIOM_P_OH-C6_noHbond
Browse item: https://iochem.udg.edu:443/browse/handle/100/1385
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: -3583.17969965 Eh
low model 131.410135542351 Eh
high model -3347.730696948633 Eh
low real 118.101275708944 Eh
Oniom : Extrapolated energy -3361.039556782041 Eh

Energy Value Units
HF -104.0388672 Eh

Spin

S^2

S**2 before annihilation = 6.0079

Dipole moment (Debye)

Dipole moment

X Y Z Total
-290.1938 -83.9613 225.5553 377.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-7193.3098 -13918.3366 -14875.6802 4348.6030 1442.5434 -4643.9262

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