GENERAL INFO

Title: (R)-I7
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3657
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C29H39B2O4K
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: -1507.21922299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7430 -0.8759 -12.4107 12.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2465 -226.1819 -187.2893 3.1710 -26.5362 -2.6913

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Energies

Energy Value Units
SCF Done: -1507.21922299 Eh
Zero-point correction 0.637988 Eh
Thermal correction to Energy 0.673518 Eh
Thermal correction to Enthalpy 0.674462 Eh
Thermal correction to Gibbs Free Energy 0.571001 Eh
Sum of electronic and zero-point Energies -1506.581235 Eh
Sum of electronic and thermal Energies -1506.545705 Eh
Sum of electronic and thermal Enthalpies -1506.544761 Eh
Sum of electronic and thermal Free Energies -1506.648222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7431 -0.8759 -12.4107 12.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2465 -226.1819 -187.2893 3.1710 -26.5362 -2.6913

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