GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_carboxylate_untethered_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C22H41F2FeN4O3
Calculation type: Geometry optimization TS
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2769.87174482 Eh

Spin

S^2

S**2 before annihilation = 6.4111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1065 2.8719 0.7513 5.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1680 -163.8227 -166.2476 3.1146 -14.0240 -0.8133

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