GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_NC_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6045
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H40FeN5O
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: -2435.96861830 Eh

Spin

S^2

S**2 before annihilation = 6.3474

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9741 -2.0441 -0.7142 15.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6876 -147.2344 -149.1280 -3.0001 -16.1015 -2.5228

JOB |

Energies

Energy Value Units
SCF Done: -2435.96861830 Eh
Zero-point correction 0.603737 Eh
Thermal correction to Energy 0.634521 Eh
Thermal correction to Enthalpy 0.635465 Eh
Thermal correction to Gibbs Free Energy 0.544459 Eh
Sum of electronic and zero-point Energies -2435.364882 Eh
Sum of electronic and thermal Energies -2435.334097 Eh
Sum of electronic and thermal Enthalpies -2435.333153 Eh
Sum of electronic and thermal Free Energies -2435.424159 Eh

Spin

S^2

S**2 before annihilation = 6.3474

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9741 -2.0441 -0.7142 15.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6876 -147.2344 -149.1280 -3.0001 -16.1015 -2.5228

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