GENERAL INFO

Title: TS2prim3prim_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/427
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 2.399678661771 Eh
high model -2750.448529327621 Eh
low real -14.514937817009 Eh
Oniom : Extrapolated energy -2767.363145806401 Eh

Spin

S^2

S**2 before annihilation = 6.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
291.6445 315.7574 364.8823 563.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
8557.3213 10340.3023 13649.4472 9661.9108 11097.1563 12088.1553

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