GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498695
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: -783.549975798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 2.4587 -1.0883 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948

JOB |

Energies

Energy Value Units
SCF Done: -783.549975798 Eh
Zero-point correction 0.163933 Eh
Thermal correction to Energy 0.182531 Eh
Thermal correction to Enthalpy 0.183475 Eh
Thermal correction to Gibbs Free Energy 0.116170 Eh
Sum of electronic and zero-point Energies -783.386042 Eh
Sum of electronic and thermal Energies -783.367445 Eh
Sum of electronic and thermal Enthalpies -783.366500 Eh
Sum of electronic and thermal Free Energies -783.433806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 2.4587 -1.0883 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948

JOB |

Energies

Energy Value Units
SCF Done: -783.549975798 Eh

Energy Value Units
HF -783.5499758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 2.4587 -1.0883 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948

JOB |

Energies

Energy Value Units
SCF Done: -783.549975798 Eh

Energy Value Units
HF -783.5499758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 2.4587 -1.0883 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592542801 Eh

Energy Value Units
HF -783.5925428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 2.5288 -1.0982 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6996 -57.2482 -57.8950 0.5539 -2.4890 4.5284

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