GENERAL INFO

Title: TS27_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/414
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 6.228085170124 Eh
high model -2750.461522246100 Eh
low real -10.665238172474 Eh
Oniom : Extrapolated energy -2767.354845588698 Eh

Spin

S^2

S**2 before annihilation = 6.0082

Dipole moment (Debye)

Dipole moment

X Y Z Total
293.0137 319.3979 364.9510 566.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
8632.9330 10599.3304 13661.7996 9803.0082 11139.3866 12230.0888

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