GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498443
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: -783.901033453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 1.3642 -1.0859 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280

JOB |

Energies

Energy Value Units
SCF Done: -783.901033453 Eh
Zero-point correction 0.171787 Eh
Thermal correction to Energy 0.191032 Eh
Thermal correction to Enthalpy 0.191976 Eh
Thermal correction to Gibbs Free Energy 0.123190 Eh
Sum of electronic and zero-point Energies -783.729247 Eh
Sum of electronic and thermal Energies -783.710002 Eh
Sum of electronic and thermal Enthalpies -783.709058 Eh
Sum of electronic and thermal Free Energies -783.777844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 1.3642 -1.0859 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280

JOB |

Energies

Energy Value Units
SCF Done: -783.901033453 Eh

Energy Value Units
HF -783.9010335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 1.3642 -1.0859 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280

JOB |

Energies

Energy Value Units
SCF Done: -783.901033453 Eh

Energy Value Units
HF -783.9010335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 1.3642 -1.0859 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280

JOB |

Energies

Energy Value Units
SCF Done: -783.943158162 Eh

Energy Value Units
HF -783.9431582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1478 1.2823 -0.9177 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2723 -33.2888 -53.7761 -2.6029 -3.8649 -0.8774

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