GENERAL INFO

Title: /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_NCS_PARALLEL_RC_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5998
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C21H38F2FeN5OS
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: -3032.44699869 Eh

Spin

S^2

S**2 before annihilation = 7.0448

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3302 0.6228 2.1652 5.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0101 -161.5980 -166.8616 -0.0154 -19.2922 -0.1693

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