GENERAL INFO

Title: 4Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495006
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C48H20Br4F12FeN4
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: -14814.4612402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 0.0311 -0.0377 0.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-580.0278 -574.5720 -444.0596 -0.4573 -0.2129 -1.0989

JOB |

Energies

Energy Value Units
SCF Done: -14814.4612402 Eh
Zero-point correction 0.570547 Eh
Thermal correction to Energy 0.628690 Eh
Thermal correction to Enthalpy 0.629635 Eh
Thermal correction to Gibbs Free Energy 0.464236 Eh
Sum of electronic and zero-point Energies -14813.890693 Eh
Sum of electronic and thermal Energies -14813.832550 Eh
Sum of electronic and thermal Enthalpies -14813.831606 Eh
Sum of electronic and thermal Free Energies -14813.997004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 0.0311 -0.0377 0.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-580.0279 -574.5719 -444.0595 -0.4573 -0.2129 -1.0989

Report data Creative Commons License
This HTML file Creative Commons License