GENERAL INFO

Title: I0
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3650
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C39H32ClCuOP2
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: -1804.52845487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 8.6896 8.9491 12.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1117 -256.9214 -278.4202 2.7017 -0.6599 -23.6331

JOB |

Energies

Energy Value Units
SCF Done: -1804.52845487 Eh
Zero-point correction 0.605325 Eh
Thermal correction to Energy 0.644392 Eh
Thermal correction to Enthalpy 0.645336 Eh
Thermal correction to Gibbs Free Energy 0.531758 Eh
Sum of electronic and zero-point Energies -1803.923130 Eh
Sum of electronic and thermal Energies -1803.884063 Eh
Sum of electronic and thermal Enthalpies -1803.883119 Eh
Sum of electronic and thermal Free Energies -1803.996697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 8.6896 8.9492 12.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1116 -256.9213 -278.4201 2.7016 -0.6600 -23.6332

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