GENERAL INFO

Title: 1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1702
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C20H14FeN2O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1154.18048951 Eh

Spin

S^2

S**2 before annihilation = 6.0169

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1599 6.2273 1.4772 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0058 -134.0958 -153.9939 -1.4019 -2.1056 -1.4273

JOB |

Energies

Energy Value Units
SCF Done: -1154.18048951 Eh
Zero-point correction 0.293538 Eh
Thermal correction to Energy 0.313274 Eh
Thermal correction to Enthalpy 0.314219 Eh
Thermal correction to Gibbs Free Energy 0.243338 Eh
Sum of electronic and zero-point Energies -1153.886952 Eh
Sum of electronic and thermal Energies -1153.867215 Eh
Sum of electronic and thermal Enthalpies -1153.866271 Eh
Sum of electronic and thermal Free Energies -1153.937151 Eh

Spin

S^2

S**2 before annihilation = 6.0169

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1599 6.2273 1.4772 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0058 -134.0958 -153.9939 -1.4019 -2.1056 -1.4273

Report data Creative Commons License
This HTML file Creative Commons License