GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498339
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -784.017238289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 3.4115 2.2079 4.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396

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Energies

Energy Value Units
SCF Done: -784.017238289 Eh
Zero-point correction 0.171845 Eh
Thermal correction to Energy 0.189683 Eh
Thermal correction to Enthalpy 0.190627 Eh
Thermal correction to Gibbs Free Energy 0.125149 Eh
Sum of electronic and zero-point Energies -783.845394 Eh
Sum of electronic and thermal Energies -783.827556 Eh
Sum of electronic and thermal Enthalpies -783.826611 Eh
Sum of electronic and thermal Free Energies -783.892089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 3.4115 2.2079 4.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396

JOB |

Energies

Energy Value Units
SCF Done: -784.017238289 Eh

Energy Value Units
HF -784.0172383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 3.4115 2.2079 4.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396

JOB |

Energies

Energy Value Units
SCF Done: -784.017238289 Eh

Energy Value Units
HF -784.0172383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 3.4115 2.2079 4.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396

JOB |

Energies

Energy Value Units
SCF Done: -784.056047771 Eh

Energy Value Units
HF -784.0560478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4161 3.4551 2.0593 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3312 -56.7136 -42.6679 4.8984 -11.7859 7.5151

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