GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498386
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: -783.902354047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7921 -1.3084 0.0399 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859

JOB |

Energies

Energy Value Units
SCF Done: -783.902354047 Eh
Zero-point correction 0.171682 Eh
Thermal correction to Energy 0.191256 Eh
Thermal correction to Enthalpy 0.192200 Eh
Thermal correction to Gibbs Free Energy 0.120388 Eh
Sum of electronic and zero-point Energies -783.730672 Eh
Sum of electronic and thermal Energies -783.711098 Eh
Sum of electronic and thermal Enthalpies -783.710154 Eh
Sum of electronic and thermal Free Energies -783.781966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7921 -1.3084 0.0399 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859

JOB |

Energies

Energy Value Units
SCF Done: -783.902354047 Eh

Energy Value Units
HF -783.902354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7921 -1.3084 0.0399 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859

JOB |

Energies

Energy Value Units
SCF Done: -783.902354047 Eh

Energy Value Units
HF -783.902354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7921 -1.3084 0.0399 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859

JOB |

Energies

Energy Value Units
SCF Done: -783.944904333 Eh

Energy Value Units
HF -783.9449043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7663 -1.3812 0.0535 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2645 -38.1330 -47.0661 6.2218 -0.3320 -5.0111

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