GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_OOCCF3_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C22H38F5FeN4O3
Calculation type: Geometry optimization Minimum
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: -3067.37206414 Eh

Spin

S^2

S**2 before annihilation = 6.4283

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8277 5.2946 -2.6648 10.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6145 -180.9922 -179.2539 -4.9976 -9.0140 -1.1560

JOB |

Energies

Energy Value Units
SCF Done: -3067.37206414 Eh
Zero-point correction 0.611661 Eh
Thermal correction to Energy 0.647647 Eh
Thermal correction to Enthalpy 0.648592 Eh
Thermal correction to Gibbs Free Energy 0.545655 Eh
Sum of electronic and zero-point Energies -3066.760403 Eh
Sum of electronic and thermal Energies -3066.724417 Eh
Sum of electronic and thermal Enthalpies -3066.723473 Eh
Sum of electronic and thermal Free Energies -3066.826410 Eh

Spin

S^2

S**2 before annihilation = 6.4283

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8277 5.2946 -2.6648 10.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6144 -180.9922 -179.2539 -4.9976 -9.0140 -1.1560

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