GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_carboxylate-untethered_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6048
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C22H43FeN4O3
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: -2571.55067530 Eh

Spin

S^2

S**2 before annihilation = 6.3274

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6457 -0.8634 3.8418 14.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8919 -161.4053 -171.2602 -10.5056 -20.8732 -3.1490

JOB |

Energies

Energy Value Units
SCF Done: -2571.55067530 Eh
Zero-point correction 0.646766 Eh
Thermal correction to Energy 0.680239 Eh
Thermal correction to Enthalpy 0.681183 Eh
Thermal correction to Gibbs Free Energy 0.583315 Eh
Sum of electronic and zero-point Energies -2570.903910 Eh
Sum of electronic and thermal Energies -2570.870436 Eh
Sum of electronic and thermal Enthalpies -2570.869492 Eh
Sum of electronic and thermal Free Energies -2570.967360 Eh

Spin

S^2

S**2 before annihilation = 6.3274

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6457 -0.8634 3.8418 14.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8920 -161.4053 -171.2602 -10.5056 -20.8732 -3.1490

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