GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498311
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -784.017131768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -2.5803 1.4100 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9530 -53.6102 -45.2673 6.3246 3.3238 -5.9796

JOB |

Energies

Energy Value Units
SCF Done: -784.017131768 Eh
Zero-point correction 0.172042 Eh
Thermal correction to Energy 0.190309 Eh
Thermal correction to Enthalpy 0.191254 Eh
Thermal correction to Gibbs Free Energy 0.125714 Eh
Sum of electronic and zero-point Energies -783.845090 Eh
Sum of electronic and thermal Energies -783.826822 Eh
Sum of electronic and thermal Enthalpies -783.825878 Eh
Sum of electronic and thermal Free Energies -783.891417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -2.5803 1.4100 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9530 -53.6102 -45.2673 6.3246 3.3238 -5.9796

JOB |

Energies

Energy Value Units
SCF Done: -784.017131768 Eh

Energy Value Units
HF -784.0171318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -2.5803 1.4100 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9531 -53.6102 -45.2673 6.3246 3.3238 -5.9796

JOB |

Energies

Energy Value Units
SCF Done: -784.017131768 Eh

Energy Value Units
HF -784.0171318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -2.5803 1.4100 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9531 -53.6102 -45.2673 6.3246 3.3238 -5.9796

JOB |

Energies

Energy Value Units
SCF Done: -784.055648683 Eh

Energy Value Units
HF -784.0556487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1088 -2.6695 1.2657 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5728 -53.0656 -45.0611 6.0630 3.2700 -5.6498

Report data Creative Commons License
This HTML file Creative Commons License