GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_Cl_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6047
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H40ClFeN4O
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: -2803.31557367 Eh

Spin

S^2

S**2 before annihilation = 6.3002

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8328 2.1073 -1.4755 14.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7963 -150.4113 -155.5872 -0.0707 -14.9960 0.7520

JOB |

Energies

Energy Value Units
SCF Done: -2803.31557367 Eh
Zero-point correction 0.596610 Eh
Thermal correction to Energy 0.626574 Eh
Thermal correction to Enthalpy 0.627518 Eh
Thermal correction to Gibbs Free Energy 0.536847 Eh
Sum of electronic and zero-point Energies -2802.718964 Eh
Sum of electronic and thermal Energies -2802.689000 Eh
Sum of electronic and thermal Enthalpies -2802.688055 Eh
Sum of electronic and thermal Free Energies -2802.778726 Eh

Spin

S^2

S**2 before annihilation = 6.3002

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8328 2.1073 -1.4755 14.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7963 -150.4113 -155.5872 -0.0707 -14.9960 0.7520

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