GENERAL INFO

Title: /extendedQM H6H_ONIOM_ES_extended
Browse item: https://iochem.udg.edu:443/browse/handle/100/1377
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 2 5 2 5

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -3872.90877291 Eh
low model -1.279026387342 Eh
high model -3638.941521221387 Eh
low real -14.131408305962 Eh
Oniom : Extrapolated energy -3651.793903140007 Eh

Energy Value Units
HF -235.2462781 Eh

Spin

S^2

S**2 before annihilation = 6.0596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-281.9105 -98.4747 241.3455 383.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-7282.6843 -14118.0927 -14988.6200 4456.8901 1353.7756 -4431.1867

Report data Creative Commons License
This HTML file Creative Commons License