GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498560
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.146726190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 -1.8507 3.9534 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -783.146726190 Eh
Zero-point correction 0.148415 Eh
Thermal correction to Energy 0.166960 Eh
Thermal correction to Enthalpy 0.167905 Eh
Thermal correction to Gibbs Free Energy 0.100698 Eh
Sum of electronic and zero-point Energies -782.998311 Eh
Sum of electronic and thermal Energies -782.979766 Eh
Sum of electronic and thermal Enthalpies -782.978822 Eh
Sum of electronic and thermal Free Energies -783.046028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 -1.8507 3.9534 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -783.146726190 Eh

Energy Value Units
HF -783.1467262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 -1.8507 3.9534 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -783.146726190 Eh

Energy Value Units
HF -783.1467262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 -1.8507 3.9534 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -783.183971456 Eh

Energy Value Units
HF -783.1839715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 -1.7924 3.7592 4.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8008 -59.2015 -77.7826 4.1152 0.1286 -1.4500

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