GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498431
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: -783.902068758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2477 0.3688 -0.1516 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498

JOB |

Energies

Energy Value Units
SCF Done: -783.902068758 Eh
Zero-point correction 0.172386 Eh
Thermal correction to Energy 0.192346 Eh
Thermal correction to Enthalpy 0.193290 Eh
Thermal correction to Gibbs Free Energy 0.120786 Eh
Sum of electronic and zero-point Energies -783.729682 Eh
Sum of electronic and thermal Energies -783.709723 Eh
Sum of electronic and thermal Enthalpies -783.708778 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
-2.2477 0.3688 -0.1516 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498

JOB |

Energies

Energy Value Units
SCF Done: -783.902068758 Eh

Energy Value Units
HF -783.9020688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2477 0.3688 -0.1516 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498

JOB |

Energies

Energy Value Units
SCF Done: -783.902068758 Eh

Energy Value Units
HF -783.9020688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2477 0.3688 -0.1516 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498

JOB |

Energies

Energy Value Units
SCF Done: -783.944282581 Eh

Energy Value Units
HF -783.9442826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1670 0.4286 -0.2083 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0451 -39.4307 -50.1778 -2.8416 5.3935 3.2632

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