GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_N3_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5976
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H38F2FeN7O
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: -2705.61131250 Eh

Spin

S^2

S**2 before annihilation = 6.4163

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9456 5.6715 0.7763 6.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1974 -165.4007 -154.5181 12.8723 4.1687 -1.9456

JOB |

Energies

Energy Value Units
SCF Done: -2705.61131250 Eh
Zero-point correction 0.595617 Eh
Thermal correction to Energy 0.627983 Eh
Thermal correction to Enthalpy 0.628927 Eh
Thermal correction to Gibbs Free Energy 0.534349 Eh
Sum of electronic and zero-point Energies -2705.015696 Eh
Sum of electronic and thermal Energies -2704.983330 Eh
Sum of electronic and thermal Enthalpies -2704.982386 Eh
Sum of electronic and thermal Free Energies -2705.076964 Eh

Spin

S^2

S**2 before annihilation = 6.4163

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9456 5.6715 0.7763 6.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1974 -165.4007 -154.5181 12.8723 4.1687 -1.9456

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