GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498451
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: -783.901980423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3343 0.6580 0.2152 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1619 -36.6734 -55.2733 -5.2757 0.1529 -4.3369

JOB |

Energies

Energy Value Units
SCF Done: -783.901980423 Eh
Zero-point correction 0.172332 Eh
Thermal correction to Energy 0.192284 Eh
Thermal correction to Enthalpy 0.193228 Eh
Thermal correction to Gibbs Free Energy 0.120469 Eh
Sum of electronic and zero-point Energies -783.729649 Eh
Sum of electronic and thermal Energies -783.709697 Eh
Sum of electronic and thermal Enthalpies -783.708752 Eh
Sum of electronic and thermal Free Energies -783.781512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3343 0.6580 0.2152 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1619 -36.6734 -55.2733 -5.2758 0.1529 -4.3369

JOB |

Energies

Energy Value Units
SCF Done: -783.901980423 Eh

Energy Value Units
HF -783.9019804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3343 0.6580 0.2152 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1619 -36.6734 -55.2733 -5.2757 0.1529 -4.3369

JOB |

Energies

Energy Value Units
SCF Done: -783.901980423 Eh

Energy Value Units
HF -783.9019804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3343 0.6580 0.2152 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1619 -36.6734 -55.2733 -5.2757 0.1529 -4.3369

JOB |

Energies

Energy Value Units
SCF Done: -783.944146697 Eh

Energy Value Units
HF -783.9441467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2508 0.7036 0.2916 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
25.8417 -36.5840 -54.8001 -4.6701 0.2870 -4.0576

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