GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498429
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: -783.902069132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2531 0.3664 0.1534 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394

JOB |

Energies

Energy Value Units
SCF Done: -783.902069132 Eh
Zero-point correction 0.172385 Eh
Thermal correction to Energy 0.192349 Eh
Thermal correction to Enthalpy 0.193293 Eh
Thermal correction to Gibbs Free Energy 0.120786 Eh
Sum of electronic and zero-point Energies -783.729684 Eh
Sum of electronic and thermal Energies -783.709721 Eh
Sum of electronic and thermal Enthalpies -783.708776 Eh
Sum of electronic and thermal Free Energies -783.781283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2531 0.3664 0.1534 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394

JOB |

Energies

Energy Value Units
SCF Done: -783.902069132 Eh

Energy Value Units
HF -783.9020691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2531 0.3664 0.1534 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394

JOB |

Energies

Energy Value Units
SCF Done: -783.902069132 Eh

Energy Value Units
HF -783.9020691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2531 0.3664 0.1534 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394

JOB |

Energies

Energy Value Units
SCF Done: -783.944279970 Eh

Energy Value Units
HF -783.94428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1720 0.4259 0.2105 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0908 -39.4110 -50.1696 2.8093 5.3696 -3.2532

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