GENERAL INFO

Title: (R)-1a-2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3676
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C23H27BO2
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: -1067.80263115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 0.6723 0.1129 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1447 -147.1039 -149.5267 -0.5693 2.8458 -0.9431

JOB |

Energies

Energy Value Units
SCF Done: -1067.80263115 Eh
Zero-point correction 0.453437 Eh
Thermal correction to Energy 0.477849 Eh
Thermal correction to Enthalpy 0.478793 Eh
Thermal correction to Gibbs Free Energy 0.397921 Eh
Sum of electronic and zero-point Energies -1067.349194 Eh
Sum of electronic and thermal Energies -1067.324782 Eh
Sum of electronic and thermal Enthalpies -1067.323838 Eh
Sum of electronic and thermal Free Energies -1067.404711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 0.6723 0.1129 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1447 -147.1039 -149.5267 -0.5693 2.8458 -0.9431

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