GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_Br_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6050
Program: Gaussian 16 ES64L-G16RevC.01
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: -4917.11574840 Eh

Spin

S^2

S**2 before annihilation = 6.3199

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4801 1.9286 0.6238 16.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0915 -155.4780 -157.7189 -1.0669 -15.4977 -0.3539

JOB |

Energies

Energy Value Units
SCF Done: -4917.11574840 Eh
Zero-point correction 0.596329 Eh
Thermal correction to Energy 0.626520 Eh
Thermal correction to Enthalpy 0.627464 Eh
Thermal correction to Gibbs Free Energy 0.535838 Eh
Sum of electronic and zero-point Energies -4916.519420 Eh
Sum of electronic and thermal Energies -4916.489228 Eh
Sum of electronic and thermal Enthalpies -4916.488284 Eh
Sum of electronic and thermal Free Energies -4916.579910 Eh

Spin

S^2

S**2 before annihilation = 6.3199

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4802 1.9286 0.6238 16.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0914 -155.4780 -157.7189 -1.0669 -15.4977 -0.3539

Report data Creative Commons License
This HTML file Creative Commons License