GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498425
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: -783.901572084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1616 1.2748 -0.9410 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105

JOB |

Energies

Energy Value Units
SCF Done: -783.901572084 Eh
Zero-point correction 0.172233 Eh
Thermal correction to Energy 0.192275 Eh
Thermal correction to Enthalpy 0.193219 Eh
Thermal correction to Gibbs Free Energy 0.120447 Eh
Sum of electronic and zero-point Energies -783.729339 Eh
Sum of electronic and thermal Energies -783.709297 Eh
Sum of electronic and thermal Enthalpies -783.708353 Eh
Sum of electronic and thermal Free Energies -783.781125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1616 1.2748 -0.9410 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105

JOB |

Energies

Energy Value Units
SCF Done: -783.901572084 Eh

Energy Value Units
HF -783.9015721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1616 1.2748 -0.9410 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105

JOB |

Energies

Energy Value Units
SCF Done: -783.901572084 Eh

Energy Value Units
HF -783.9015721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1616 1.2748 -0.9410 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105

JOB |

Energies

Energy Value Units
SCF Done: -783.943815558 Eh

Energy Value Units
HF -783.9438156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1073 1.3113 -0.9491 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6364 -39.1604 -46.9049 -4.7998 2.7811 5.6762

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