GENERAL INFO

Title: 9_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/421
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 13.323399480891 Eh
high model -2750.465876487669 Eh
low real -3.556391453513 Eh
Oniom : Extrapolated energy -2767.345667422073 Eh

Spin

S^2

S**2 before annihilation = 6.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
289.1734 318.4581 363.3525 563.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
8420.7974 10498.0404 13550.1196 9648.5081 10959.3945 12121.8437

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