GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6019
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C22H38F5FeN4O3
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: -3067.37039900 Eh

Spin

S^2

S**2 before annihilation = 6.4093

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3032 0.0300 5.2976 10.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3515 -181.4757 -178.5090 -10.9935 1.0289 0.6237

JOB |

Energies

Energy Value Units
SCF Done: -3067.37039900 Eh
Zero-point correction 0.611595 Eh
Thermal correction to Energy 0.647748 Eh
Thermal correction to Enthalpy 0.648692 Eh
Thermal correction to Gibbs Free Energy 0.544343 Eh
Sum of electronic and zero-point Energies -3066.758804 Eh
Sum of electronic and thermal Energies -3066.722651 Eh
Sum of electronic and thermal Enthalpies -3066.721707 Eh
Sum of electronic and thermal Free Energies -3066.826056 Eh

Spin

S^2

S**2 before annihilation = 6.4093

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3032 0.0300 5.2976 10.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3515 -181.4757 -178.5090 -10.9935 1.0289 0.6237

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