GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497917
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: -1012.50074619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -2.4140 -0.8488 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282

JOB |

Energies

Energy Value Units
SCF Done: -1012.50074619 Eh
Zero-point correction 0.232678 Eh
Thermal correction to Energy 0.257212 Eh
Thermal correction to Enthalpy 0.258156 Eh
Thermal correction to Gibbs Free Energy 0.179149 Eh
Sum of electronic and zero-point Energies -1012.268068 Eh
Sum of electronic and thermal Energies -1012.243534 Eh
Sum of electronic and thermal Enthalpies -1012.242590 Eh
Sum of electronic and thermal Free Energies -1012.321597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -2.4140 -0.8488 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282

JOB |

Energies

Energy Value Units
SCF Done: -1012.50074619 Eh

Energy Value Units
HF -1012.5007462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -2.4140 -0.8488 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282

JOB |

Energies

Energy Value Units
SCF Done: -1012.50074619 Eh

Energy Value Units
HF -1012.5007462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -2.4140 -0.8488 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282

JOB |

Energies

Energy Value Units
SCF Done: -1012.55139424 Eh

Energy Value Units
HF -1012.5513942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 -2.1373 -0.7597 3.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8365 -104.3365 -94.8143 -4.8012 5.7705 -6.4051

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