GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Cl_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6026
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: -3001.64123418 Eh

Spin

S^2

S**2 before annihilation = 6.4207

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6557 -5.3244 0.0001 5.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0458 -163.6015 -149.8608 11.8459 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3001.64123418 Eh
Zero-point correction 0.584139 Eh
Thermal correction to Energy 0.614648 Eh
Thermal correction to Enthalpy 0.615592 Eh
Thermal correction to Gibbs Free Energy 0.525795 Eh
Sum of electronic and zero-point Energies -3001.057095 Eh
Sum of electronic and thermal Energies -3001.026586 Eh
Sum of electronic and thermal Enthalpies -3001.025642 Eh
Sum of electronic and thermal Free Energies -3001.115440 Eh

Spin

S^2

S**2 before annihilation = 6.4207

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6557 -5.3244 0.0001 5.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0458 -163.6015 -149.8608 11.8459 -0.0006 0.0003

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