GENERAL INFO

Title: TS3bis7_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/410
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 4.194414048648 Eh
high model -2750.444458085156 Eh
low real -12.702449062159 Eh
Oniom : Extrapolated energy -2767.341321195963 Eh

Spin

S^2

S**2 before annihilation = 6.0065

Dipole moment (Debye)

Dipole moment

X Y Z Total
290.2219 320.5790 365.1829 566.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
8479.1400 10672.0794 13667.3550 9737.5499 11055.4233 12271.6235

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