GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498404
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: -783.901517955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 1.1771 0.8060 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893

JOB |

Energies

Energy Value Units
SCF Done: -783.901517955 Eh
Zero-point correction 0.172031 Eh
Thermal correction to Energy 0.191103 Eh
Thermal correction to Enthalpy 0.192047 Eh
Thermal correction to Gibbs Free Energy 0.123774 Eh
Sum of electronic and zero-point Energies -783.729487 Eh
Sum of electronic and thermal Energies -783.710415 Eh
Sum of electronic and thermal Enthalpies -783.709471 Eh
Sum of electronic and thermal Free Energies -783.777744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 1.1771 0.8060 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893

JOB |

Energies

Energy Value Units
SCF Done: -783.901517955 Eh

Energy Value Units
HF -783.901518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 1.1771 0.8060 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893

JOB |

Energies

Energy Value Units
SCF Done: -783.901517955 Eh

Energy Value Units
HF -783.901518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 1.1771 0.8060 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893

JOB |

Energies

Energy Value Units
SCF Done: -783.943648538 Eh

Energy Value Units
HF -783.9436485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5898 1.1372 0.8478 1.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1116 -33.4198 -46.9428 -0.1932 0.1408 -5.5050

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