GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498506
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: -783.900360390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 -1.1638 -0.9494 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
52.6128 -38.4222 -52.4262 8.8264 1.7087 2.6325

JOB |

Energies

Energy Value Units
SCF Done: -783.900360390 Eh
Zero-point correction 0.171566 Eh
Thermal correction to Energy 0.191924 Eh
Thermal correction to Enthalpy 0.192868 Eh
Thermal correction to Gibbs Free Energy 0.117896 Eh
Sum of electronic and zero-point Energies -783.728795 Eh
Sum of electronic and thermal Energies -783.708437 Eh
Sum of electronic and thermal Enthalpies -783.707492 Eh
Sum of electronic and thermal Free Energies -783.782465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 -1.1638 -0.9494 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
52.6128 -38.4222 -52.4261 8.8264 1.7087 2.6325

JOB |

Energies

Energy Value Units
SCF Done: -783.900360390 Eh

Energy Value Units
HF -783.9003604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 -1.1638 -0.9494 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
52.6128 -38.4222 -52.4261 8.8264 1.7087 2.6325

JOB |

Energies

Energy Value Units
SCF Done: -783.900360390 Eh

Energy Value Units
HF -783.9003604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 -1.1638 -0.9494 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
52.6128 -38.4222 -52.4261 8.8264 1.7087 2.6325

JOB |

Energies

Energy Value Units
SCF Done: -783.942931492 Eh

Energy Value Units
HF -783.9429315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4672 -1.1710 -0.8628 1.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
51.7879 -38.4278 -51.9913 8.4651 1.8316 2.4166

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