GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498522
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: -783.052021432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -0.7783 0.0960 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -783.052021432 Eh
Zero-point correction 0.154080 Eh
Thermal correction to Energy 0.171908 Eh
Thermal correction to Enthalpy 0.172853 Eh
Thermal correction to Gibbs Free Energy 0.108410 Eh
Sum of electronic and zero-point Energies -782.897941 Eh
Sum of electronic and thermal Energies -782.880113 Eh
Sum of electronic and thermal Enthalpies -782.879169 Eh
Sum of electronic and thermal Free Energies -782.943612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -0.7783 0.0960 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -783.052021432 Eh

Energy Value Units
HF -783.0520214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -0.7783 0.0960 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -783.052021432 Eh

Energy Value Units
HF -783.0520214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -0.7783 0.0960 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -783.093145792 Eh

Energy Value Units
HF -783.0931458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 -0.6769 0.0836 1.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6578 -77.5773 -75.5793 -0.2859 -0.1170 0.5769

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