GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_Cl_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H38ClF2FeN4O
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

JOB |

Energies

Energy Value Units
SCF Done: -3001.63658194 Eh

Spin

S^2

S**2 before annihilation = 6.4095

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0739 -2.5885 -4.1737 5.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7281 -153.8943 -156.7293 4.1806 5.3112 -3.1425

JOB |

Energies

Energy Value Units
SCF Done: -3001.63658194 Eh
Zero-point correction 0.583960 Eh
Thermal correction to Energy 0.614566 Eh
Thermal correction to Enthalpy 0.615510 Eh
Thermal correction to Gibbs Free Energy 0.525469 Eh
Sum of electronic and zero-point Energies -3001.052622 Eh
Sum of electronic and thermal Energies -3001.022016 Eh
Sum of electronic and thermal Enthalpies -3001.021072 Eh
Sum of electronic and thermal Free Energies -3001.111113 Eh

Spin

S^2

S**2 before annihilation = 6.4095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0737 -2.5885 -4.1737 5.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7283 -153.8943 -156.7294 4.1806 5.3113 -3.1425

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