GENERAL INFO

Title: TS1011_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/422
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 35.703422027230 Eh
high model -2750.457784353795 Eh
low real 18.832195428870 Eh
Oniom : Extrapolated energy -2767.329010952155 Eh

Spin

S^2

S**2 before annihilation = 7.0051

Dipole moment (Debye)

Dipole moment

X Y Z Total
287.4175 309.9054 359.2564 554.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
8334.0903 9880.8722 13248.2671 9340.4247 10777.8829 11651.7747

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