GENERAL INFO

Title: /mmMePh_Bpin mmMe-Bpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43093
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H13BO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -564.326817595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 1.3606 -0.6287 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9958 -58.0598 -71.1129 0.1432 0.7367 -7.2092

JOB |

Energies

Energy Value Units
SCF Done: -564.326817595 Eh
Zero-point correction 0.216802 Eh
Thermal correction to Energy 0.229697 Eh
Thermal correction to Enthalpy 0.230641 Eh
Thermal correction to Gibbs Free Energy 0.175021 Eh
Sum of electronic and zero-point Energies -564.110016 Eh
Sum of electronic and thermal Energies -564.097120 Eh
Sum of electronic and thermal Enthalpies -564.096176 Eh
Sum of electronic and thermal Free Energies -564.151797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 1.3606 -0.6287 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9958 -58.0598 -71.1129 0.1432 0.7367 -7.2092

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