GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_OH_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6043
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C20H41FeN4O2
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 7

JOB |

Energies

Energy Value Units
SCF Done: -2418.95991300 Eh

Energy Value Units
HF -2418.959913 Eh

Spin

S^2

S**2 before annihilation = 12.0390

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5795 2.9879 1.1284 4.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0696 -142.0994 -144.4992 -10.2594 -8.7788 -2.9424

JOB |

Energies

Energy Value Units
SCF Done: -2418.96933200 Eh

Spin

S^2

S**2 before annihilation = 6.3343

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9368 1.1917 -0.5948 7.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7729 -145.3808 -148.4431 -4.9972 -5.6892 -1.2932

JOB |

Energies

Energy Value Units
SCF Done: -2418.96933200 Eh
Zero-point correction 0.608853 Eh
Thermal correction to Energy 0.638726 Eh
Thermal correction to Enthalpy 0.639671 Eh
Thermal correction to Gibbs Free Energy 0.550814 Eh
Sum of electronic and zero-point Energies -2418.360479 Eh
Sum of electronic and thermal Energies -2418.330606 Eh
Sum of electronic and thermal Enthalpies -2418.329661 Eh
Sum of electronic and thermal Free Energies -2418.418518 Eh

Spin

S^2

S**2 before annihilation = 6.3343

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9368 1.1917 -0.5948 7.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7729 -145.3808 -148.4431 -4.9972 -5.6892 -1.2932

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