GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6027
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C22H41F2FeN4O3
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: -2769.87159321 Eh

Spin

S^2

S**2 before annihilation = 6.4122

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4995 5.4036 2.3788 6.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2533 -170.2265 -164.6197 -6.6508 -13.8508 -2.7697

JOB |

Energies

Energy Value Units
SCF Done: -2769.87159321 Eh
Zero-point correction 0.633710 Eh
Thermal correction to Energy 0.667959 Eh
Thermal correction to Enthalpy 0.668903 Eh
Thermal correction to Gibbs Free Energy 0.570122 Eh
Sum of electronic and zero-point Energies -2769.237883 Eh
Sum of electronic and thermal Energies -2769.203634 Eh
Sum of electronic and thermal Enthalpies -2769.202690 Eh
Sum of electronic and thermal Free Energies -2769.301471 Eh

Spin

S^2

S**2 before annihilation = 6.4122

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4995 5.4036 2.3788 6.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2532 -170.2265 -164.6197 -6.6508 -13.8508 -2.7697

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