GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498445
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: -783.901957781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4469 1.1051 -0.0692 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -783.901957781 Eh
Zero-point correction 0.172228 Eh
Thermal correction to Energy 0.192325 Eh
Thermal correction to Enthalpy 0.193269 Eh
Thermal correction to Gibbs Free Energy 0.120244 Eh
Sum of electronic and zero-point Energies -783.729729 Eh
Sum of electronic and thermal Energies -783.709633 Eh
Sum of electronic and thermal Enthalpies -783.708689 Eh
Sum of electronic and thermal Free Energies -783.781713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4469 1.1051 -0.0692 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -783.901957781 Eh

Energy Value Units
HF -783.9019578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4469 1.1051 -0.0692 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -783.901957781 Eh

Energy Value Units
HF -783.9019578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4469 1.1051 -0.0692 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -783.944114831 Eh

Energy Value Units
HF -783.9441148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3382 1.0504 -0.1410 2.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
24.9247 -37.5291 -52.3266 -0.7254 7.0697 -1.9014

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