GENERAL INFO

Title: 3bis_Fe
Browse item: https://iochem.udg.edu:443/browse/handle/100/409
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 1.137127547719 Eh
high model -2750.446937398083 Eh
low real -15.757900364439 Eh
Oniom : Extrapolated energy -2767.341965310240 Eh

Spin

S^2

S**2 before annihilation = 6.0095

Dipole moment (Debye)

Dipole moment

X Y Z Total
291.1426 317.8098 363.6064 563.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
8528.1594 10460.5639 13552.9524 9694.8867 11043.4732 12103.5773

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