GENERAL INFO

Title: (R,R)-2a
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3659
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C29H39B2IO4
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: -1490.43187936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -2.2430 -1.1749 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9215 -218.4631 -218.3538 2.9656 1.4066 -5.3963

JOB |

Energies

Energy Value Units
SCF Done: -1490.43187936 Eh
Zero-point correction 0.640747 Eh
Thermal correction to Energy 0.676594 Eh
Thermal correction to Enthalpy 0.677538 Eh
Thermal correction to Gibbs Free Energy 0.571950 Eh
Sum of electronic and zero-point Energies -1489.791132 Eh
Sum of electronic and thermal Energies -1489.755285 Eh
Sum of electronic and thermal Enthalpies -1489.754341 Eh
Sum of electronic and thermal Free Energies -1489.859929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -2.2430 -1.1749 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9215 -218.4631 -218.3537 2.9656 1.4066 -5.3963

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