GENERAL INFO

Title: 5_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/432
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 24.959581428643 Eh
high model -2750.471283015055 Eh
low real 8.045549096108 Eh
Oniom : Extrapolated energy -2767.385315347589 Eh

Spin

S^2

S**2 before annihilation = 7.0039

Dipole moment (Debye)

Dipole moment

X Y Z Total
295.8226 314.0704 366.9430 566.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
8801.1120 10220.5537 13805.7413 9757.4690 11303.8366 12102.0138

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