GENERAL INFO

Title: TS45_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/418
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 7.230319952255 Eh
high model -2750.441066269161 Eh
low real -9.690730259066 Eh
Oniom : Extrapolated energy -2767.362116480482 Eh

Spin

S^2

S**2 before annihilation = 6.4963

Dipole moment (Debye)

Dipole moment

X Y Z Total
294.5553 316.7847 367.3621 567.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
8725.9293 10419.3928 13837.6499 9787.8393 11269.5232 12223.0206

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