GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497893
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: -1012.49785222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 -3.2736 -1.1112 3.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902

JOB |

Energies

Energy Value Units
SCF Done: -1012.49785222 Eh
Zero-point correction 0.232239 Eh
Thermal correction to Energy 0.257102 Eh
Thermal correction to Enthalpy 0.258046 Eh
Thermal correction to Gibbs Free Energy 0.178250 Eh
Sum of electronic and zero-point Energies -1012.265613 Eh
Sum of electronic and thermal Energies -1012.240751 Eh
Sum of electronic and thermal Enthalpies -1012.239806 Eh
Sum of electronic and thermal Free Energies -1012.319602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 -3.2736 -1.1112 3.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902

JOB |

Energies

Energy Value Units
SCF Done: -1012.49785222 Eh

Energy Value Units
HF -1012.4978522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 -3.2736 -1.1112 3.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902

JOB |

Energies

Energy Value Units
SCF Done: -1012.49785222 Eh

Energy Value Units
HF -1012.4978522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 -3.2736 -1.1112 3.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902

JOB |

Energies

Energy Value Units
SCF Done: -1012.54942887 Eh

Energy Value Units
HF -1012.5494289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7085 -2.9983 -0.9601 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7176 -106.8236 -103.6381 -1.4038 1.6286 1.4681

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