GENERAL INFO

Title: 1FeTMA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495008
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C56H56Br4FeN8
Calculation type: Geometry optimization Minimum
Method(s): M06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -14161.7505512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2769 0.0940 0.0065 0.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
345.7819 334.1217 -421.1070 0.0918 -7.4772 -0.1766

JOB |

Energies

Energy Value Units
SCF Done: -14161.7505512 Eh
Zero-point correction 1.013464 Eh
Thermal correction to Energy 1.077869 Eh
Thermal correction to Enthalpy 1.078814 Eh
Thermal correction to Gibbs Free Energy 0.905729 Eh
Sum of electronic and zero-point Energies -14160.737087 Eh
Sum of electronic and thermal Energies -14160.672682 Eh
Sum of electronic and thermal Enthalpies -14160.671738 Eh
Sum of electronic and thermal Free Energies -14160.844823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2769 0.0940 0.0065 0.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
345.7819 334.1217 -421.1070 0.0918 -7.4772 -0.1766

Report data Creative Commons License
This HTML file Creative Commons License