GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_CN_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5977
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: -2634.28782588 Eh

Spin

S^2

S**2 before annihilation = 6.4314

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7970 -3.3281 -1.3903 7.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7871 -158.0085 -150.2089 8.0056 -14.9667 1.6415

JOB |

Energies

Energy Value Units
SCF Done: -2634.28782588 Eh
Zero-point correction 0.589934 Eh
Thermal correction to Energy 0.621723 Eh
Thermal correction to Enthalpy 0.622667 Eh
Thermal correction to Gibbs Free Energy 0.529854 Eh
Sum of electronic and zero-point Energies -2633.697892 Eh
Sum of electronic and thermal Energies -2633.666103 Eh
Sum of electronic and thermal Enthalpies -2633.665158 Eh
Sum of electronic and thermal Free Energies -2633.757972 Eh

Spin

S^2

S**2 before annihilation = 6.4314

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7970 -3.3281 -1.3903 7.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7870 -158.0085 -150.2089 8.0056 -14.9666 1.6415

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