GENERAL INFO

Title: /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_NCS_PARALLEL_RC_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5986
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: -3032.43986935 Eh

Spin

S^2

S**2 before annihilation = 6.0862

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1650 1.6995 1.1492 5.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0530 -161.9780 -160.8529 4.4784 10.7532 -0.7362

JOB |

Energies

Energy Value Units
SCF Done: -3032.43986935 Eh

Energy Value Units
HF -3032.4398694 Eh

Spin

S^2

S**2 before annihilation = 6.0862

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1650 1.6995 1.1492 5.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0530 -161.9780 -160.8529 4.4784 10.7532 -0.7362

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