GENERAL INFO

Title: /System_B_without_the_silyl_group Ba
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103167
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C13H25B2IO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -872.754233927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.5208 0.8901 5.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5831 -132.7439 -136.3804 -0.4725 2.4340 -2.2503

JOB |

Energies

Energy Value Units
SCF Done: -872.754233927 Eh
Zero-point correction 0.383799 Eh
Thermal correction to Energy 0.406324 Eh
Thermal correction to Enthalpy 0.407269 Eh
Thermal correction to Gibbs Free Energy 0.331138 Eh
Sum of electronic and zero-point Energies -872.370435 Eh
Sum of electronic and thermal Energies -872.347910 Eh
Sum of electronic and thermal Enthalpies -872.346965 Eh
Sum of electronic and thermal Free Energies -872.423096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.5208 0.8901 5.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5831 -132.7440 -136.3804 -0.4725 2.4340 -2.2503

Report data Creative Commons License
This HTML file Creative Commons License