GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_OH_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6021
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C20H39F2FeN4O2
Calculation type: Geometry optimization TS
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5
1 6 ( 1 )
0 -2 ( 2 )

JOB |

Energies

JOB |

Energies

Energy Value Units
SCF Done: -2617.29893859
 Eh

Spin

S^2

S**2 before annihilation = 6.4189

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1762 -1.7017 -0.0015 4.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8823 -153.1337 -147.3761 -5.5192 -0.0010 -0.0024

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