GENERAL INFO

Title: (R)-1a-1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3675
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: -1067.80340770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 0.6403 -0.2453 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8895 -155.0856 -143.0389 -5.5065 4.3737 -0.9004

JOB |

Energies

Energy Value Units
SCF Done: -1067.80340770 Eh
Zero-point correction 0.453173 Eh
Thermal correction to Energy 0.477597 Eh
Thermal correction to Enthalpy 0.478541 Eh
Thermal correction to Gibbs Free Energy 0.397289 Eh
Sum of electronic and zero-point Energies -1067.350235 Eh
Sum of electronic and thermal Energies -1067.325811 Eh
Sum of electronic and thermal Enthalpies -1067.324867 Eh
Sum of electronic and thermal Free Energies -1067.406118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 0.6403 -0.2453 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8896 -155.0856 -143.0390 -5.5065 4.3737 -0.9004

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