GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498565
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: -783.052099193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 -1.6852 -1.4191 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135

JOB |

Energies

Energy Value Units
SCF Done: -783.052099193 Eh
Zero-point correction 0.153306 Eh
Thermal correction to Energy 0.171624 Eh
Thermal correction to Enthalpy 0.172568 Eh
Thermal correction to Gibbs Free Energy 0.106164 Eh
Sum of electronic and zero-point Energies -782.898793 Eh
Sum of electronic and thermal Energies -782.880475 Eh
Sum of electronic and thermal Enthalpies -782.879531 Eh
Sum of electronic and thermal Free Energies -782.945935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 -1.6852 -1.4191 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135

JOB |

Energies

Energy Value Units
SCF Done: -783.052099193 Eh

Energy Value Units
HF -783.0520992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 -1.6852 -1.4191 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135

JOB |

Energies

Energy Value Units
SCF Done: -783.052099193 Eh

Energy Value Units
HF -783.0520992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 -1.6852 -1.4191 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135

JOB |

Energies

Energy Value Units
SCF Done: -783.093059053 Eh

Energy Value Units
HF -783.0930591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4099 -1.5321 -1.3540 2.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9308 -76.4212 -73.2655 4.4895 0.9339 3.4673

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