GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498526
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: -783.059030324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5906 1.4032 0.9360 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.059030324 Eh
Zero-point correction 0.155271 Eh
Thermal correction to Energy 0.172365 Eh
Thermal correction to Enthalpy 0.173309 Eh
Thermal correction to Gibbs Free Energy 0.111430 Eh
Sum of electronic and zero-point Energies -782.903760 Eh
Sum of electronic and thermal Energies -782.886665 Eh
Sum of electronic and thermal Enthalpies -782.885721 Eh
Sum of electronic and thermal Free Energies -782.947600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5906 1.4032 0.9360 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.059030324 Eh

Energy Value Units
HF -783.0590303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5906 1.4032 0.9360 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.059030324 Eh

Energy Value Units
HF -783.0590303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5906 1.4032 0.9360 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.100003038 Eh

Energy Value Units
HF -783.100003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2737 1.3249 0.8942 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8225 -83.0075 -70.6122 -0.9718 -4.0007 -0.7029

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