GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498417
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: -783.901517756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6689 1.1847 -0.8216 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2969 -33.1470 -47.3481 0.4839 -0.0063 5.8610

JOB |

Energies

Energy Value Units
SCF Done: -783.901517756 Eh
Zero-point correction 0.171999 Eh
Thermal correction to Energy 0.191073 Eh
Thermal correction to Enthalpy 0.192017 Eh
Thermal correction to Gibbs Free Energy 0.123744 Eh
Sum of electronic and zero-point Energies -783.729518 Eh
Sum of electronic and thermal Energies -783.710445 Eh
Sum of electronic and thermal Enthalpies -783.709501 Eh
Sum of electronic and thermal Free Energies -783.777774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6689 1.1847 -0.8216 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2969 -33.1470 -47.3480 0.4839 -0.0063 5.8610

JOB |

Energies

Energy Value Units
SCF Done: -783.901517756 Eh

Energy Value Units
HF -783.9015178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6689 1.1847 -0.8216 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2969 -33.1470 -47.3480 0.4839 -0.0063 5.8610

JOB |

Energies

Energy Value Units
SCF Done: -783.901517756 Eh

Energy Value Units
HF -783.9015178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6689 1.1847 -0.8216 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2969 -33.1470 -47.3480 0.4839 -0.0063 5.8610

JOB |

Energies

Energy Value Units
SCF Done: -783.943632630 Eh

Energy Value Units
HF -783.9436326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6129 1.1445 -0.8625 1.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0915 -33.4119 -46.9541 0.1702 0.1067 5.4780

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