GENERAL INFO

Title: /CHD/crossed/TS/ferro FeIIIOH_CHD_Br_CROSSED_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6041
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C20H40BrFeN4O
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: -4917.11324959 Eh

Spin

S^2

S**2 before annihilation = 6.1325

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6164 -1.3194 0.9059 7.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6599 -153.1922 -157.5970 2.4811 19.5482 -0.0301

JOB |

Energies

Energy Value Units
SCF Done: -4917.11324959 Eh
Zero-point correction 0.597177 Eh
Thermal correction to Energy 0.626878 Eh
Thermal correction to Enthalpy 0.627822 Eh
Thermal correction to Gibbs Free Energy 0.537501 Eh
Sum of electronic and zero-point Energies -4916.516073 Eh
Sum of electronic and thermal Energies -4916.486372 Eh
Sum of electronic and thermal Enthalpies -4916.485428 Eh
Sum of electronic and thermal Free Energies -4916.575748 Eh

Spin

S^2

S**2 before annihilation = 6.1325

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6164 -1.3194 0.9059 7.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6599 -153.1922 -157.5970 2.4811 19.5482 -0.0301

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