GENERAL INFO

Title: /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NH2_CROSSED_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H40F2FeN5O
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: -2597.41671601 Eh

Spin

S^2

S**2 before annihilation = 6.0820

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3437 -1.8162 0.6821 4.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7573 -156.1228 -150.9048 -3.5841 3.9052 -0.7293

JOB |

Energies

Energy Value Units
SCF Done: -2597.41671601 Eh
Zero-point correction 0.606479 Eh
Thermal correction to Energy 0.637782 Eh
Thermal correction to Enthalpy 0.638726 Eh
Thermal correction to Gibbs Free Energy 0.547436 Eh
Sum of electronic and zero-point Energies -2596.810237 Eh
Sum of electronic and thermal Energies -2596.778934 Eh
Sum of electronic and thermal Enthalpies -2596.777990 Eh
Sum of electronic and thermal Free Energies -2596.869280 Eh

Spin

S^2

S**2 before annihilation = 6.0820

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3437 -1.8162 0.6821 4.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7573 -156.1228 -150.9048 -3.5841 3.9052 -0.7293

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