GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498261
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: -784.018216656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2009 -4.2390 1.7578 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110

JOB |

Energies

Energy Value Units
SCF Done: -784.018216656 Eh
Zero-point correction 0.172937 Eh
Thermal correction to Energy 0.190999 Eh
Thermal correction to Enthalpy 0.191944 Eh
Thermal correction to Gibbs Free Energy 0.126357 Eh
Sum of electronic and zero-point Energies -783.845280 Eh
Sum of electronic and thermal Energies -783.827217 Eh
Sum of electronic and thermal Enthalpies -783.826273 Eh
Sum of electronic and thermal Free Energies -783.891860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2009 -4.2390 1.7578 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110

JOB |

Energies

Energy Value Units
SCF Done: -784.018216656 Eh

Energy Value Units
HF -784.0182167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2009 -4.2390 1.7578 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110

JOB |

Energies

Energy Value Units
SCF Done: -784.018216656 Eh

Energy Value Units
HF -784.0182167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2009 -4.2390 1.7578 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110

JOB |

Energies

Energy Value Units
SCF Done: -784.056816946 Eh

Energy Value Units
HF -784.0568169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1066 -4.2974 1.6257 6.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6751 -47.3469 -52.6593 -1.9394 0.4882 5.2364

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