GENERAL INFO

Title: TS34_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/413
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 10.006022349522 Eh
high model -2750.463376701924 Eh
low real -6.896836170125 Eh
Oniom : Extrapolated energy -2767.366235221571 Eh

Spin

S^2

S**2 before annihilation = 6.0094

Dipole moment (Debye)

Dipole moment

X Y Z Total
292.1101 314.5086 364.3990 563.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
8589.1000 10254.5785 13618.1967 9633.3765 11095.0409 12030.9478

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