GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_NCS_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H38F2FeN5OS
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: -3032.42239442 Eh

Spin

S^2

S**2 before annihilation = 6.4233

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1327 3.2287 -1.1421 9.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4230 -171.7611 -161.2862 9.7068 8.8923 -0.5004

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