GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_NH2_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6022
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H40F2FeN5O
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

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: -2597.42023288
 Eh

Spin

S^2

S**2 before annihilation = 6.4139

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0784 -1.7694 -0.0010 7.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8952 -157.8622 -150.8934 -4.9249 -0.0037 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -2597.42023288
 Eh
Zero-point correction 0.606626
 Eh
Thermal correction to Energy 0.637720
 Eh
Thermal correction to Enthalpy 0.638664
 Eh
Thermal correction to Gibbs Free Energy 0.548491
 Eh
Sum of electronic and zero-point Energies -2596.813606
 Eh
Sum of electronic and thermal Energies -2596.782513
 Eh
Sum of electronic and thermal Enthalpies -2596.781569
 Eh
Sum of electronic and thermal Free Energies -2596.871741
 Eh

Spin

S^2

S**2 before annihilation = 6.4139

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0784 -1.7694 -0.0010 7.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8952 -157.8622 -150.8934 -4.9249 -0.0037 -0.0041

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