GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497883
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: -1012.49865973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 -3.1898 -1.3001 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -1012.49865973 Eh
Zero-point correction 0.232313 Eh
Thermal correction to Energy 0.257198 Eh
Thermal correction to Enthalpy 0.258143 Eh
Thermal correction to Gibbs Free Energy 0.178532 Eh
Sum of electronic and zero-point Energies -1012.266347 Eh
Sum of electronic and thermal Energies -1012.241461 Eh
Sum of electronic and thermal Enthalpies -1012.240517 Eh
Sum of electronic and thermal Free Energies -1012.320128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 -3.1898 -1.3001 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -1012.49865973 Eh

Energy Value Units
HF -1012.4986597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 -3.1898 -1.3001 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -1012.49865973 Eh

Energy Value Units
HF -1012.4986597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 -3.1898 -1.3001 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -1012.54970517 Eh

Energy Value Units
HF -1012.5497052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9493 -2.8647 -1.2236 3.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1199 -98.8557 -101.0722 -1.6256 0.2874 3.1252

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