GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497871
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: -1012.50057338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0913 -0.5010 -1.7744 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -1012.50057338 Eh
Zero-point correction 0.232547 Eh
Thermal correction to Energy 0.257089 Eh
Thermal correction to Enthalpy 0.258034 Eh
Thermal correction to Gibbs Free Energy 0.179009 Eh
Sum of electronic and zero-point Energies -1012.268026 Eh
Sum of electronic and thermal Energies -1012.243484 Eh
Sum of electronic and thermal Enthalpies -1012.242540 Eh
Sum of electronic and thermal Free Energies -1012.321564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0913 -0.5010 -1.7744 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -1012.50057338 Eh

Energy Value Units
HF -1012.5005734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0913 -0.5010 -1.7744 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -1012.50057338 Eh

Energy Value Units
HF -1012.5005734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0913 -0.5010 -1.7744 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -1012.55085580 Eh

Energy Value Units
HF -1012.5508558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7997 -0.3438 -1.6745 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6357 -106.3744 -98.2685 -9.1489 6.4910 -1.4247

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