GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498510
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -783.901151238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 1.0986 -0.6635 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746

JOB |

Energies

Energy Value Units
SCF Done: -783.901151238 Eh
Zero-point correction 0.171778 Eh
Thermal correction to Energy 0.190941 Eh
Thermal correction to Enthalpy 0.191885 Eh
Thermal correction to Gibbs Free Energy 0.123289 Eh
Sum of electronic and zero-point Energies -783.729373 Eh
Sum of electronic and thermal Energies -783.710210 Eh
Sum of electronic and thermal Enthalpies -783.709266 Eh
Sum of electronic and thermal Free Energies -783.777862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 1.0986 -0.6635 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746

JOB |

Energies

Energy Value Units
SCF Done: -783.901151238 Eh

Energy Value Units
HF -783.9011512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 1.0986 -0.6635 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746

JOB |

Energies

Energy Value Units
SCF Done: -783.901151238 Eh

Energy Value Units
HF -783.9011512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 1.0986 -0.6635 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746

JOB |

Energies

Energy Value Units
SCF Done: -783.943094890 Eh

Energy Value Units
HF -783.9430949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 1.1073 -0.6991 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7842 -38.6110 -47.7388 -2.8048 0.7218 3.0324

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