GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_N3_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6024
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H38F2FeN7O
Calculation type: Geometry optimization TS
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2705.61573313 Eh

Spin

S^2

S**2 before annihilation = 6.4305

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8034 7.5344 0.0008 7.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0471 -174.0720 -152.6856 -17.7307 0.0043 -0.0005

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