GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6025
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H38F2FeN5O
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: -2634.28781454 Eh

Spin

S^2

S**2 before annihilation = 6.4236

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7352 3.2099 -1.2710 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0508 -156.8653 -152.0079 -6.7984 -18.4918 -3.6935

JOB |

Energies

Energy Value Units
SCF Done: -2634.28781454 Eh
Zero-point correction 0.589934 Eh
Thermal correction to Energy 0.621717 Eh
Thermal correction to Enthalpy 0.622662 Eh
Thermal correction to Gibbs Free Energy 0.529631 Eh
Sum of electronic and zero-point Energies -2633.697881 Eh
Sum of electronic and thermal Energies -2633.666097 Eh
Sum of electronic and thermal Enthalpies -2633.665153 Eh
Sum of electronic and thermal Free Energies -2633.758184 Eh

Spin

S^2

S**2 before annihilation = 6.4236

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7352 3.2099 -1.2710 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0508 -156.8653 -152.0079 -6.7984 -18.4918 -3.6935

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