GENERAL INFO

Title: /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_NH2_PARALLEL_RC_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5997
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H40F2FeN5O
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: -2597.44797011 Eh

Spin

S^2

S**2 before annihilation = 7.0444

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1176 -2.2931 0.0854 6.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2656 -153.3960 -151.3999 8.5330 0.0034 -0.0748

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