GENERAL INFO

Title: IntD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337467
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H46FeN2O4P2Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4154.17432934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2297 -6.5298 -5.9127 9.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.7712 -342.8018 -322.7632 15.4077 -2.9227 6.5944

JOB |

Energies

Energy Value Units
SCF Done: -4154.17432934 Eh
Zero-point correction 0.804561 Eh
Thermal correction to Energy 0.854702 Eh
Thermal correction to Enthalpy 0.855646 Eh
Thermal correction to Gibbs Free Energy 0.720495 Eh
Sum of electronic and zero-point Energies -4153.369769 Eh
Sum of electronic and thermal Energies -4153.319627 Eh
Sum of electronic and thermal Enthalpies -4153.318683 Eh
Sum of electronic and thermal Free Energies -4153.453834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2297 -6.5298 -5.9127 9.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.7715 -342.8021 -322.7634 15.4075 -2.9228 6.5943

Report data Creative Commons License
This HTML file Creative Commons License