GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497887
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.49881457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 3.1189 -1.1638 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1497 -100.0435 -102.0245 1.6999 0.4308 -3.7499

JOB |

Energies

Energy Value Units
SCF Done: -1012.49881457 Eh
Zero-point correction 0.232378 Eh
Thermal correction to Energy 0.257251 Eh
Thermal correction to Enthalpy 0.258195 Eh
Thermal correction to Gibbs Free Energy 0.178672 Eh
Sum of electronic and zero-point Energies -1012.266437 Eh
Sum of electronic and thermal Energies -1012.241563 Eh
Sum of electronic and thermal Enthalpies -1012.240619 Eh
Sum of electronic and thermal Free Energies -1012.320142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 3.1189 -1.1638 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1497 -100.0434 -102.0245 1.6999 0.4308 -3.7499

JOB |

Energies

Energy Value Units
SCF Done: -1012.49881457 Eh

Energy Value Units
HF -1012.4988146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 3.1189 -1.1638 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1497 -100.0435 -102.0245 1.6999 0.4308 -3.7499

JOB |

Energies

Energy Value Units
SCF Done: -1012.49881457 Eh

Energy Value Units
HF -1012.4988146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 3.1189 -1.1638 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1497 -100.0435 -102.0245 1.6999 0.4308 -3.7499

JOB |

Energies

Energy Value Units
SCF Done: -1012.54978054 Eh

Energy Value Units
HF -1012.5497805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8772 2.8021 -1.1004 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1191 -99.1164 -100.8485 1.7490 0.3835 -3.6217

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