GENERAL INFO

Title: /CHD/parallel/RC/antiferro FeIIIOH_CHD_CN_PARALLEL_RC_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6068
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H40FeN5O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2435.97986299 Eh

Spin

S^2

S**2 before annihilation = 7.0380

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1600 0.5143 -3.0551 6.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4692 -141.7715 -147.0980 0.7794 17.5227 -0.1274

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