GENERAL INFO

Title: /CHD/parallel/TS/antiferro FeIIIOH_CHD_N3_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H40FeN7O
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: -2507.29273131 Eh

Spin

S^2

S**2 before annihilation = 6.3674

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2330 2.0938 -0.4365 13.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5982 -159.5238 -150.8072 -26.5226 2.6449 0.9532

JOB |

Energies

Energy Value Units
SCF Done: -2507.29273131 Eh
Zero-point correction 0.610007 Eh
Thermal correction to Energy 0.641186 Eh
Thermal correction to Enthalpy 0.642130 Eh
Thermal correction to Gibbs Free Energy 0.549274 Eh
Sum of electronic and zero-point Energies -2506.682725 Eh
Sum of electronic and thermal Energies -2506.651545 Eh
Sum of electronic and thermal Enthalpies -2506.650601 Eh
Sum of electronic and thermal Free Energies -2506.743457 Eh

Spin

S^2

S**2 before annihilation = 6.3674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2330 2.0938 -0.4365 13.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5982 -159.5238 -150.8072 -26.5226 2.6449 0.9532

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