GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498215
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: -784.018685238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2385 2.5618 1.9635 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177

JOB |

Energies

Energy Value Units
SCF Done: -784.018685238 Eh
Zero-point correction 0.172382 Eh
Thermal correction to Energy 0.190652 Eh
Thermal correction to Enthalpy 0.191596 Eh
Thermal correction to Gibbs Free Energy 0.125812 Eh
Sum of electronic and zero-point Energies -783.846304 Eh
Sum of electronic and thermal Energies -783.828034 Eh
Sum of electronic and thermal Enthalpies -783.827089 Eh
Sum of electronic and thermal Free Energies -783.892873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2385 2.5618 1.9635 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177

JOB |

Energies

Energy Value Units
SCF Done: -784.018685238 Eh

Energy Value Units
HF -784.0186852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2385 2.5618 1.9635 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177

JOB |

Energies

Energy Value Units
SCF Done: -784.018685238 Eh

Energy Value Units
HF -784.0186852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2385 2.5618 1.9635 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177

JOB |

Energies

Energy Value Units
SCF Done: -784.057376519 Eh

Energy Value Units
HF -784.0573765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0958 2.6547 1.9869 6.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6338 -41.3756 -54.7829 -7.8560 6.6085 -3.1455

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