GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498504
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.901970849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2759 -0.2260 0.5214 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2903 -40.6351 -52.0079 -5.3709 0.4801 -1.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.901970849 Eh
Zero-point correction 0.172048 Eh
Thermal correction to Energy 0.191507 Eh
Thermal correction to Enthalpy 0.192451 Eh
Thermal correction to Gibbs Free Energy 0.121109 Eh
Sum of electronic and zero-point Energies -783.729923 Eh
Sum of electronic and thermal Energies -783.710464 Eh
Sum of electronic and thermal Enthalpies -783.709520 Eh
Sum of electronic and thermal Free Energies -783.780862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2759 -0.2260 0.5214 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2904 -40.6351 -52.0078 -5.3709 0.4801 -1.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.901970849 Eh

Energy Value Units
HF -783.9019708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2759 -0.2260 0.5214 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2904 -40.6351 -52.0079 -5.3709 0.4801 -1.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.901970849 Eh

Energy Value Units
HF -783.9019708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2759 -0.2260 0.5214 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2904 -40.6351 -52.0079 -5.3709 0.4801 -1.7560

JOB |

Energies

Energy Value Units
SCF Done: -783.944526335 Eh

Energy Value Units
HF -783.9445263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2446 -0.2601 0.5679 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2248 -40.4293 -51.6478 -5.0209 0.1624 -1.6783

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