GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498520
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: -783.051972219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9434 -1.0567 0.0921 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329

JOB |

Energies

Energy Value Units
SCF Done: -783.051972219 Eh
Zero-point correction 0.153742 Eh
Thermal correction to Energy 0.171730 Eh
Thermal correction to Enthalpy 0.172674 Eh
Thermal correction to Gibbs Free Energy 0.107072 Eh
Sum of electronic and zero-point Energies -782.898230 Eh
Sum of electronic and thermal Energies -782.880242 Eh
Sum of electronic and thermal Enthalpies -782.879298 Eh
Sum of electronic and thermal Free Energies -782.944900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9434 -1.0567 0.0921 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329

JOB |

Energies

Energy Value Units
SCF Done: -783.051972219 Eh

Energy Value Units
HF -783.0519722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9434 -1.0567 0.0921 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329

JOB |

Energies

Energy Value Units
SCF Done: -783.051972219 Eh

Energy Value Units
HF -783.0519722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9434 -1.0567 0.0921 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329

JOB |

Energies

Energy Value Units
SCF Done: -783.092750873 Eh

Energy Value Units
HF -783.0927509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6456 -0.9211 0.1003 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4254 -77.7258 -71.7279 -4.3028 3.0928 -2.9096

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