GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498287
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: -784.017299821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2311 4.0414 0.2575 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622

JOB |

Energies

Energy Value Units
SCF Done: -784.017299821 Eh
Zero-point correction 0.171803 Eh
Thermal correction to Energy 0.190211 Eh
Thermal correction to Enthalpy 0.191155 Eh
Thermal correction to Gibbs Free Energy 0.125017 Eh
Sum of electronic and zero-point Energies -783.845497 Eh
Sum of electronic and thermal Energies -783.827089 Eh
Sum of electronic and thermal Enthalpies -783.826145 Eh
Sum of electronic and thermal Free Energies -783.892283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2311 4.0414 0.2575 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622

JOB |

Energies

Energy Value Units
SCF Done: -784.017299821 Eh

Energy Value Units
HF -784.0172998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2311 4.0414 0.2575 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622

JOB |

Energies

Energy Value Units
SCF Done: -784.017299821 Eh

Energy Value Units
HF -784.0172998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2311 4.0414 0.2575 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622

JOB |

Energies

Energy Value Units
SCF Done: -784.055692105 Eh

Energy Value Units
HF -784.0556921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1499 4.1147 0.4301 5.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1245 -45.7755 -48.9725 7.2524 8.5313 -4.2087

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