GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498188
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: -784.015795734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 0.3640 1.8452 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422

JOB |

Energies

Energy Value Units
SCF Done: -784.015795734 Eh
Zero-point correction 0.171994 Eh
Thermal correction to Energy 0.189741 Eh
Thermal correction to Enthalpy 0.190685 Eh
Thermal correction to Gibbs Free Energy 0.126358 Eh
Sum of electronic and zero-point Energies -783.843802 Eh
Sum of electronic and thermal Energies -783.826055 Eh
Sum of electronic and thermal Enthalpies -783.825111 Eh
Sum of electronic and thermal Free Energies -783.889437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 0.3640 1.8452 2.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422

JOB |

Energies

Energy Value Units
SCF Done: -784.015795734 Eh

Energy Value Units
HF -784.0157957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 0.3640 1.8452 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422

JOB |

Energies

Energy Value Units
SCF Done: -784.015795734 Eh

Energy Value Units
HF -784.0157957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 0.3640 1.8452 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422

JOB |

Energies

Energy Value Units
SCF Done: -784.054367084 Eh

Energy Value Units
HF -784.0543671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3246 0.6299 1.6386 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
29.6543 -52.4799 -58.3598 -4.5446 0.2092 8.5718

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