GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498569
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: -783.056054659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 -1.0499 2.6393 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862

JOB |

Energies

Energy Value Units
SCF Done: -783.056054659 Eh
Zero-point correction 0.155131 Eh
Thermal correction to Energy 0.171969 Eh
Thermal correction to Enthalpy 0.172914 Eh
Thermal correction to Gibbs Free Energy 0.111852 Eh
Sum of electronic and zero-point Energies -782.900923 Eh
Sum of electronic and thermal Energies -782.884085 Eh
Sum of electronic and thermal Enthalpies -782.883141 Eh
Sum of electronic and thermal Free Energies -782.944202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 -1.0499 2.6393 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862

JOB |

Energies

Energy Value Units
SCF Done: -783.056054659 Eh

Energy Value Units
HF -783.0560547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 -1.0499 2.6393 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862

JOB |

Energies

Energy Value Units
SCF Done: -783.056054659 Eh

Energy Value Units
HF -783.0560547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 -1.0499 2.6393 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862

JOB |

Energies

Energy Value Units
SCF Done: -783.096668643 Eh

Energy Value Units
HF -783.0966686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 -0.9668 2.4907 2.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4627 -85.3855 -64.8960 -1.7239 6.2199 -3.8554

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