GENERAL INFO

Title: TS23_Fe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/429
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 7.192395195246 Eh
high model -2750.442213133414 Eh
low real -9.719588794469 Eh
Oniom : Extrapolated energy -2767.354197123129 Eh

Spin

S^2

S**2 before annihilation = 6.8005

Dipole moment (Debye)

Dipole moment

X Y Z Total
289.7651 319.6561 366.6456 566.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
8460.4004 10640.8405 13786.2234 9692.7297 11080.4833 12305.5459

Report data Creative Commons License
This HTML file Creative Commons License