GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498388
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: -783.902174673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5090 1.6233 0.2566 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916

JOB |

Energies

Energy Value Units
SCF Done: -783.902174673 Eh
Zero-point correction 0.171650 Eh
Thermal correction to Energy 0.191289 Eh
Thermal correction to Enthalpy 0.192234 Eh
Thermal correction to Gibbs Free Energy 0.119873 Eh
Sum of electronic and zero-point Energies -783.730525 Eh
Sum of electronic and thermal Energies -783.710885 Eh
Sum of electronic and thermal Enthalpies -783.709941 Eh
Sum of electronic and thermal Free Energies -783.782302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5090 1.6233 0.2566 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916

JOB |

Energies

Energy Value Units
SCF Done: -783.902174673 Eh

Energy Value Units
HF -783.9021747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5090 1.6233 0.2566 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916

JOB |

Energies

Energy Value Units
SCF Done: -783.902174673 Eh

Energy Value Units
HF -783.9021747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5090 1.6233 0.2566 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916

JOB |

Energies

Energy Value Units
SCF Done: -783.944777155 Eh

Energy Value Units
HF -783.9447772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4737 1.6362 0.1621 3.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5189 -32.4118 -48.7271 -6.4908 -1.9373 1.0231

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