GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498362
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: -783.902174668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5102 1.6243 0.2538 3.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh
Zero-point correction 0.171650 Eh
Thermal correction to Energy 0.191289 Eh
Thermal correction to Enthalpy 0.192233 Eh
Thermal correction to Gibbs Free Energy 0.119881 Eh
Sum of electronic and zero-point Energies -783.730524 Eh
Sum of electronic and thermal Energies -783.710886 Eh
Sum of electronic and thermal Enthalpies -783.709942 Eh
Sum of electronic and thermal Free Energies -783.782294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5102 1.6243 0.2538 3.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh

Energy Value Units
HF -783.9021747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5102 1.6243 0.2538 3.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh

Energy Value Units
HF -783.9021747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5102 1.6243 0.2538 3.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2033 -32.2667 -49.0832 6.7261 1.7947 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -783.944777502 Eh

Energy Value Units
HF -783.9447775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4748 1.6374 0.1592 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5019 -32.3898 -48.7473 6.4839 1.9379 1.0349

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