GENERAL INFO

Title: I1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3651
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C43H41CuO2P2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 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: -2022.50565563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5400 9.1850 4.8115 10.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4674 -279.0628 -283.7980 6.1533 1.5473 -16.6506

JOB |

Energies

Energy Value Units
SCF Done: -2022.50565563 Eh
Zero-point correction 0.729748 Eh
Thermal correction to Energy 0.774297 Eh
Thermal correction to Enthalpy 0.775241 Eh
Thermal correction to Gibbs Free Energy 0.650880 Eh
Sum of electronic and zero-point Energies -2021.775908 Eh
Sum of electronic and thermal Energies -2021.731359 Eh
Sum of electronic and thermal Enthalpies -2021.730415 Eh
Sum of electronic and thermal Free Energies -2021.854776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5400 9.1850 4.8115 10.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4674 -279.0628 -283.7980 6.1533 1.5473 -16.6506

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