GENERAL INFO

Title: 8_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/420
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 76.985298678213 Eh
high model -2750.613190029777 Eh
low real 60.098433561097 Eh
Oniom : Extrapolated energy -2767.500055146893 Eh

Spin

S^2

S**2 before annihilation = 6.0055

Dipole moment (Debye)

Dipole moment

X Y Z Total
287.4947 317.4902 362.4620 561.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
8344.0226 10472.8211 13478.5293 9555.5262 10882.4879 12073.0460

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