GENERAL INFO

Title: /CHD/parallel/TS/antiferro FeIIIOH_CHD_Cl_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6094
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H40ClFeN4O
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: -2803.31945278 Eh
Zero-point correction 0.596999 Eh
Thermal correction to Energy 0.626797 Eh
Thermal correction to Enthalpy 0.627741 Eh
Thermal correction to Gibbs Free Energy 0.538008 Eh
Sum of electronic and zero-point Energies -2802.722454 Eh
Sum of electronic and thermal Energies -2802.692656 Eh
Sum of electronic and thermal Enthalpies -2802.691712 Eh
Sum of electronic and thermal Free Energies -2802.781445 Eh

Spin

S^2

S**2 before annihilation = 6.3606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2636 -1.3617 0.0009 12.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3671 -155.4135 -149.0354 -15.6179 0.0051 0.0025

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