GENERAL INFO

Title: (R)-I5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3655
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C68H71B2CuO5P2
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: -3268.53214839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6128 -7.9650 -2.0861 14.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.6327 -438.1143 -428.8078 23.0671 10.5700 0.1377

JOB |

Energies

Energy Value Units
SCF Done: -3268.53214839 Eh
Zero-point correction 1.243675 Eh
Thermal correction to Energy 1.315603 Eh
Thermal correction to Enthalpy 1.316547 Eh
Thermal correction to Gibbs Free Energy 1.133158 Eh
Sum of electronic and zero-point Energies -3267.288473 Eh
Sum of electronic and thermal Energies -3267.216545 Eh
Sum of electronic and thermal Enthalpies -3267.215601 Eh
Sum of electronic and thermal Free Energies -3267.398990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6128 -7.9650 -2.0861 14.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.6326 -438.1142 -428.8078 23.0671 10.5700 0.1377

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