GENERAL INFO

Title: /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_Br_PARALLEL_RC_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6005
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C20H38BrF2FeN4O
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: -5115.46264999 Eh

Spin

S^2

S**2 before annihilation = 7.0434

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6181 1.6172 2.0630 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0284 -158.7836 -161.7199 -6.9482 -17.1860 -3.5433

JOB |

Energies

Energy Value Units
SCF Done: -5115.46264999 Eh

Energy Value Units
HF -5115.46265 Eh

Spin

S^2

S**2 before annihilation = 7.0434

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6181 1.6172 2.0630 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0284 -158.7836 -161.7199 -6.9482 -17.1860 -3.5433

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