GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498508
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: -783.901734108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -1.4255 -0.5869 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -783.901734108 Eh
Zero-point correction 0.170892 Eh
Thermal correction to Energy 0.190480 Eh
Thermal correction to Enthalpy 0.191424 Eh
Thermal correction to Gibbs Free Energy 0.119436 Eh
Sum of electronic and zero-point Energies -783.730842 Eh
Sum of electronic and thermal Energies -783.711254 Eh
Sum of electronic and thermal Enthalpies -783.710310 Eh
Sum of electronic and thermal Free Energies -783.782298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -1.4255 -0.5869 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -783.901734108 Eh

Energy Value Units
HF -783.9017341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -1.4255 -0.5869 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -783.901734108 Eh

Energy Value Units
HF -783.9017341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -1.4255 -0.5869 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5348 -44.9761 -44.6406 -5.5376 -1.4507 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -783.944126610 Eh

Energy Value Units
HF -783.9441266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 -1.4355 -0.5672 3.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
29.6765 -44.6794 -44.4386 -5.2210 -1.5522 -3.0529

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