GENERAL INFO

Title: /CHD/crossed/TS/ferro FeIIIOH_CHD_carboxylate-untethered_CROSSED_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6039
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C22H43FeN4O3
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2571.55106384 Eh
Zero-point correction 0.647299 Eh
Thermal correction to Energy 0.680412 Eh
Thermal correction to Enthalpy 0.681356 Eh
Thermal correction to Gibbs Free Energy 0.583844 Eh
Sum of electronic and zero-point Energies -2570.903765 Eh
Sum of electronic and thermal Energies -2570.870652 Eh
Sum of electronic and thermal Enthalpies -2570.869708 Eh
Sum of electronic and thermal Free Energies -2570.967220 Eh

Spin

S^2

S**2 before annihilation = 6.1197

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3731 -0.4646 2.3056 9.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2832 -163.6453 -165.1950 -12.2007 -17.6867 -2.6032

JOB |

Energies

Energy Value Units
SCF Done: -2571.55106384 Eh
Zero-point correction 0.647299 Eh
Thermal correction to Energy 0.680412 Eh
Thermal correction to Enthalpy 0.681356 Eh
Thermal correction to Gibbs Free Energy 0.583844 Eh
Sum of electronic and zero-point Energies -2570.903765 Eh
Sum of electronic and thermal Energies -2570.870652 Eh
Sum of electronic and thermal Enthalpies -2570.869708 Eh
Sum of electronic and thermal Free Energies -2570.967220 Eh

Spin

S^2

S**2 before annihilation = 6.1197

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3731 -0.4646 2.3056 9.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2832 -163.6453 -165.1950 -12.2007 -17.6867 -2.6032

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