GENERAL INFO

Title: TS39_Fe
Browse item: https://iochem.udg.edu:443/browse/handle/100/412
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 11.442701426556 Eh
high model -2750.461267093853 Eh
low real -5.439989379577 Eh
Oniom : Extrapolated energy -2767.343957899986 Eh

Spin

S^2

S**2 before annihilation = 6.5196

Dipole moment (Debye)

Dipole moment

X Y Z Total
290.7550 319.2154 363.1772 564.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
8515.3344 10541.9838 13532.1770 9726.0303 11010.3673 12144.7595

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