GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498376
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: -783.901572102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 1.2742 -0.9381 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8786 -39.4979 -47.0563 -5.5281 3.0405 6.0097

JOB |

Energies

Energy Value Units
SCF Done: -783.901572102 Eh
Zero-point correction 0.172232 Eh
Thermal correction to Energy 0.192276 Eh
Thermal correction to Enthalpy 0.193220 Eh
Thermal correction to Gibbs Free Energy 0.120438 Eh
Sum of electronic and zero-point Energies -783.729340 Eh
Sum of electronic and thermal Energies -783.709296 Eh
Sum of electronic and thermal Enthalpies -783.708352 Eh
Sum of electronic and thermal Free Energies -783.781134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 1.2742 -0.9381 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8785 -39.4979 -47.0564 -5.5281 3.0405 6.0097

JOB |

Energies

Energy Value Units
SCF Done: -783.901572102 Eh

Energy Value Units
HF -783.9015721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 1.2742 -0.9381 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8786 -39.4978 -47.0563 -5.5281 3.0405 6.0097

JOB |

Energies

Energy Value Units
SCF Done: -783.901572102 Eh

Energy Value Units
HF -783.9015721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 1.2742 -0.9381 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8786 -39.4978 -47.0563 -5.5281 3.0405 6.0097

JOB |

Energies

Energy Value Units
SCF Done: -783.943816269 Eh

Energy Value Units
HF -783.9438163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1075 1.3107 -0.9464 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6562 -39.1597 -46.9179 -4.8047 2.7830 5.6753

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