GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498512
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.059003159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5602 1.3790 -0.8555 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847

JOB |

Energies

Energy Value Units
SCF Done: -783.059003159 Eh
Zero-point correction 0.155291 Eh
Thermal correction to Energy 0.172388 Eh
Thermal correction to Enthalpy 0.173332 Eh
Thermal correction to Gibbs Free Energy 0.111472 Eh
Sum of electronic and zero-point Energies -782.903712 Eh
Sum of electronic and thermal Energies -782.886616 Eh
Sum of electronic and thermal Enthalpies -782.885671 Eh
Sum of electronic and thermal Free Energies -782.947532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5602 1.3790 -0.8555 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847

JOB |

Energies

Energy Value Units
SCF Done: -783.059003159 Eh

Energy Value Units
HF -783.0590032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5602 1.3790 -0.8555 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847

JOB |

Energies

Energy Value Units
SCF Done: -783.059003159 Eh

Energy Value Units
HF -783.0590032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5602 1.3790 -0.8555 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847

JOB |

Energies

Energy Value Units
SCF Done: -783.099886665 Eh

Energy Value Units
HF -783.0998867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 1.2984 -0.8220 2.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2514 -82.8102 -70.4557 0.9614 -3.9325 0.5899

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