GENERAL INFO

Title: /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NC_CROSSED_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5965
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: -2634.28775202 Eh

Spin

S^2

S**2 before annihilation = 6.1223

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6732 -1.1803 -1.3525 8.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5900 -154.0507 -158.6502 -14.0406 11.2965 6.5019

JOB |

Energies

Energy Value Units
SCF Done: -2634.28775202 Eh
Zero-point correction 0.590244 Eh
Thermal correction to Energy 0.621863 Eh
Thermal correction to Enthalpy 0.622807 Eh
Thermal correction to Gibbs Free Energy 0.530379 Eh
Sum of electronic and zero-point Energies -2633.697508 Eh
Sum of electronic and thermal Energies -2633.665889 Eh
Sum of electronic and thermal Enthalpies -2633.664945 Eh
Sum of electronic and thermal Free Energies -2633.757373 Eh

Spin

S^2

S**2 before annihilation = 6.1223

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6732 -1.1803 -1.3525 8.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5900 -154.0507 -158.6502 -14.0406 11.2965 6.5020

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