GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498040
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.99019936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 0.5895 0.2801 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2785 -85.6536 -74.7893 -3.8291 -7.2105 -3.4499

JOB |

Energies

Energy Value Units
SCF Done: -1012.99019936 Eh
Zero-point correction 0.241195 Eh
Thermal correction to Energy 0.266818 Eh
Thermal correction to Enthalpy 0.267762 Eh
Thermal correction to Gibbs Free Energy 0.185304 Eh
Sum of electronic and zero-point Energies -1012.749004 Eh
Sum of electronic and thermal Energies -1012.723381 Eh
Sum of electronic and thermal Enthalpies -1012.722437 Eh
Sum of electronic and thermal Free Energies -1012.804895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 0.5895 0.2801 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2784 -85.6535 -74.7893 -3.8291 -7.2105 -3.4499

JOB |

Energies

Energy Value Units
SCF Done: -1012.99019936 Eh

Energy Value Units
HF -1012.9901994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 0.5895 0.2801 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2785 -85.6536 -74.7893 -3.8291 -7.2105 -3.4499

JOB |

Energies

Energy Value Units
SCF Done: -1012.99019936 Eh

Energy Value Units
HF -1012.9901994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 0.5895 0.2801 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2785 -85.6536 -74.7893 -3.8291 -7.2105 -3.4499

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1013.04110577 Eh

Energy Value Units
HF -1013.0411058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3892 0.7137 0.4107 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6773 -84.6768 -74.2774 -3.8570 -7.0085 -3.5091

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