GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498593
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: -783.550019744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 0.2321 -0.0679 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676

JOB |

Energies

Energy Value Units
SCF Done: -783.550019744 Eh
Zero-point correction 0.163510 Eh
Thermal correction to Energy 0.182124 Eh
Thermal correction to Enthalpy 0.183068 Eh
Thermal correction to Gibbs Free Energy 0.116062 Eh
Sum of electronic and zero-point Energies -783.386510 Eh
Sum of electronic and thermal Energies -783.367896 Eh
Sum of electronic and thermal Enthalpies -783.366952 Eh
Sum of electronic and thermal Free Energies -783.433958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 0.2321 -0.0679 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676

JOB |

Energies

Energy Value Units
SCF Done: -783.550019744 Eh

Energy Value Units
HF -783.5500197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 0.2321 -0.0679 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676

JOB |

Energies

Energy Value Units
SCF Done: -783.550019744 Eh

Energy Value Units
HF -783.5500197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 0.2321 -0.0679 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8216 -67.1299 -50.6695 7.5187 -1.5916 5.6676

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.593037003 Eh

Energy Value Units
HF -783.593037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 0.4107 -0.1755 0.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1825 -66.1827 -50.6976 7.0637 -1.5580 5.3266

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