GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498514
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: -783.055024510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 2.7699 2.4251 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336

JOB |

Energies

Energy Value Units
SCF Done: -783.055024510 Eh
Zero-point correction 0.154890 Eh
Thermal correction to Energy 0.172205 Eh
Thermal correction to Enthalpy 0.173149 Eh
Thermal correction to Gibbs Free Energy 0.110131 Eh
Sum of electronic and zero-point Energies -782.900134 Eh
Sum of electronic and thermal Energies -782.882819 Eh
Sum of electronic and thermal Enthalpies -782.881875 Eh
Sum of electronic and thermal Free Energies -782.944894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 2.7699 2.4251 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336

JOB |

Energies

Energy Value Units
SCF Done: -783.055024510 Eh

Energy Value Units
HF -783.0550245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 2.7699 2.4251 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336

JOB |

Energies

Energy Value Units
SCF Done: -783.055024510 Eh

Energy Value Units
HF -783.0550245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 2.7699 2.4251 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336

JOB |

Energies

Energy Value Units
SCF Done: -783.096532021 Eh

Energy Value Units
HF -783.096532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 2.6147 2.2835 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8266 -78.2951 -72.6102 1.8622 -1.9054 6.7970

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