GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498335
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: -784.017065975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 7.9212 -1.6623 8.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039

JOB |

Energies

Energy Value Units
SCF Done: -784.017065975 Eh
Zero-point correction 0.171855 Eh
Thermal correction to Energy 0.190424 Eh
Thermal correction to Enthalpy 0.191368 Eh
Thermal correction to Gibbs Free Energy 0.123701 Eh
Sum of electronic and zero-point Energies -783.845211 Eh
Sum of electronic and thermal Energies -783.826642 Eh
Sum of electronic and thermal Enthalpies -783.825698 Eh
Sum of electronic and thermal Free Energies -783.893365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 7.9212 -1.6623 8.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039

JOB |

Energies

Energy Value Units
SCF Done: -784.017065975 Eh

Energy Value Units
HF -784.017066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 7.9212 -1.6623 8.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039

JOB |

Energies

Energy Value Units
SCF Done: -784.017065975 Eh

Energy Value Units
HF -784.017066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 7.9212 -1.6623 8.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039

JOB |

Energies

Energy Value Units
SCF Done: -784.055876554 Eh

Energy Value Units
HF -784.0558766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 7.8339 -1.6524 8.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
4.6222 -37.6048 -58.8563 17.0639 4.8115 -4.9755

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