GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498621
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.551657161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 4.0648 1.8032 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967

JOB |

Energies

Energy Value Units
SCF Done: -783.551657161 Eh
Zero-point correction 0.165107 Eh
Thermal correction to Energy 0.183012 Eh
Thermal correction to Enthalpy 0.183956 Eh
Thermal correction to Gibbs Free Energy 0.119351 Eh
Sum of electronic and zero-point Energies -783.386550 Eh
Sum of electronic and thermal Energies -783.368646 Eh
Sum of electronic and thermal Enthalpies -783.367701 Eh
Sum of electronic and thermal Free Energies -783.432306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 4.0648 1.8032 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967

JOB |

Energies

Energy Value Units
SCF Done: -783.551657161 Eh

Energy Value Units
HF -783.5516572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 4.0648 1.8032 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967

JOB |

Energies

Energy Value Units
SCF Done: -783.551657161 Eh

Energy Value Units
HF -783.5516572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 4.0648 1.8032 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.593777103 Eh

Energy Value Units
HF -783.5937771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 3.9665 1.8265 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8722 -60.0561 -60.3572 -5.3561 3.4618 3.9932

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