GENERAL INFO

Title: TS3prim3bis_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/419
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 -0.181864454091 Eh
high model -2750.444919431118 Eh
low real -17.086306685671 Eh
Oniom : Extrapolated energy -2767.349361662699 Eh

Spin

S^2

S**2 before annihilation = 6.0084

Dipole moment (Debye)

Dipole moment

X Y Z Total
291.6096 316.2534 363.9866 563.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
8555.1470 10360.1472 13578.4248 9670.4533 11070.4791 12062.6511

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