GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498364
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

JOB |

Energies

Energy Value Units
SCF Done: -783.900525987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 2.6816 -0.1928 2.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742

JOB |

Energies

Energy Value Units
SCF Done: -783.900525987 Eh
Zero-point correction 0.171663 Eh
Thermal correction to Energy 0.192040 Eh
Thermal correction to Enthalpy 0.192984 Eh
Thermal correction to Gibbs Free Energy 0.118055 Eh
Sum of electronic and zero-point Energies -783.728863 Eh
Sum of electronic and thermal Energies -783.708486 Eh
Sum of electronic and thermal Enthalpies -783.707542 Eh
Sum of electronic and thermal Free Energies -783.782471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 2.6816 -0.1928 2.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742

JOB |

Energies

Energy Value Units
SCF Done: -783.900525987 Eh

Energy Value Units
HF -783.900526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 2.6816 -0.1928 2.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742

JOB |

Energies

Energy Value Units
SCF Done: -783.900525987 Eh

Energy Value Units
HF -783.900526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 2.6816 -0.1928 2.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742

JOB |

Energies

Energy Value Units
SCF Done: -783.943153500 Eh

Energy Value Units
HF -783.9431535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2698 2.6163 -0.1483 2.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
46.2839 -29.6802 -56.1666 -1.4952 5.9862 -3.9292

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