GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498645
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: -783.549377037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1718 -0.0038 -0.6493 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813

JOB |

Energies

Energy Value Units
SCF Done: -783.549377037 Eh
Zero-point correction 0.164142 Eh
Thermal correction to Energy 0.182607 Eh
Thermal correction to Enthalpy 0.183551 Eh
Thermal correction to Gibbs Free Energy 0.116662 Eh
Sum of electronic and zero-point Energies -783.385235 Eh
Sum of electronic and thermal Energies -783.366770 Eh
Sum of electronic and thermal Enthalpies -783.365826 Eh
Sum of electronic and thermal Free Energies -783.432715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1718 -0.0038 -0.6493 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813

JOB |

Energies

Energy Value Units
SCF Done: -783.549377037 Eh

Energy Value Units
HF -783.549377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1718 -0.0038 -0.6493 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813

JOB |

Energies

Energy Value Units
SCF Done: -783.549377037 Eh

Energy Value Units
HF -783.549377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1718 -0.0038 -0.6493 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0774 -57.0410 -63.8774 -4.3128 -3.2054 -1.5813

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592360092 Eh

Energy Value Units
HF -783.5923601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 0.2244 -0.6425 1.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5283 -56.5932 -63.2696 -4.0550 -3.1167 -1.5096

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