GENERAL INFO

Title: I2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3652
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C45H44BCuO3P2
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: -2200.62897088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3568 -0.5815 1.0108 6.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8010 -282.1364 -289.6290 0.8648 -3.0823 -1.1192

JOB |

Energies

Energy Value Units
SCF Done: -2200.62897088 Eh
Zero-point correction 0.786876 Eh
Thermal correction to Energy 0.834787 Eh
Thermal correction to Enthalpy 0.835731 Eh
Thermal correction to Gibbs Free Energy 0.702434 Eh
Sum of electronic and zero-point Energies -2199.842094 Eh
Sum of electronic and thermal Energies -2199.794184 Eh
Sum of electronic and thermal Enthalpies -2199.793240 Eh
Sum of electronic and thermal Free Energies -2199.926537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3569 -0.5815 1.0108 6.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8009 -282.1364 -289.6290 0.8648 -3.0823 -1.1192

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