GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498357
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: -784.017077850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7497 3.4181 -2.8146 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -784.017077850 Eh
Zero-point correction 0.172116 Eh
Thermal correction to Energy 0.190487 Eh
Thermal correction to Enthalpy 0.191431 Eh
Thermal correction to Gibbs Free Energy 0.123227 Eh
Sum of electronic and zero-point Energies -783.844962 Eh
Sum of electronic and thermal Energies -783.826591 Eh
Sum of electronic and thermal Enthalpies -783.825647 Eh
Sum of electronic and thermal Free Energies -783.893851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7497 3.4181 -2.8146 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -784.017077850 Eh

Energy Value Units
HF -784.0170779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7497 3.4181 -2.8146 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -784.017077850 Eh

Energy Value Units
HF -784.0170779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7497 3.4181 -2.8146 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -784.055469068 Eh

Energy Value Units
HF -784.0554691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6836 3.5394 -2.7951 5.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4784 -42.4744 -53.1943 -12.6809 3.4684 2.2906

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