GENERAL INFO

Title: /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H37F2FeN4O3
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: -2729.37626790 Eh

Spin

S^2

S**2 before annihilation = 6.1012

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7461 3.4820 -0.2065 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3815 -160.5712 -154.6172 -3.2916 -12.3567 -5.5696

JOB |

Energies

Energy Value Units
SCF Done: -2729.37626790 Eh
Zero-point correction 0.585768 Eh
Thermal correction to Energy 0.616564 Eh
Thermal correction to Enthalpy 0.617508 Eh
Thermal correction to Gibbs Free Energy 0.526287 Eh
Sum of electronic and zero-point Energies -2728.790500 Eh
Sum of electronic and thermal Energies -2728.759704 Eh
Sum of electronic and thermal Enthalpies -2728.758760 Eh
Sum of electronic and thermal Free Energies -2728.849981 Eh

Spin

S^2

S**2 before annihilation = 6.1012

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7461 3.4820 -0.2065 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3815 -160.5712 -154.6173 -3.2916 -12.3567 -5.5696

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