GENERAL INFO

Title: TS116_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Borowski, Tomasz
Formula:
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
low model 34.339822192650 Eh
high model -2750.500891546568 Eh
low real 17.429703159362 Eh
Oniom : Extrapolated energy -2767.411010579856 Eh

Spin

S^2

S**2 before annihilation = 6.5103

Dipole moment (Debye)

Dipole moment

X Y Z Total
291.8243 309.3782 361.9782 558.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
8576.8776 9843.8323 13439.7842 9482.1150 11019.2477 11727.6687

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