GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498219
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: -784.018573208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4859 3.9686 -2.0601 7.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172

JOB |

Energies

Energy Value Units
SCF Done: -784.018573208 Eh
Zero-point correction 0.172481 Eh
Thermal correction to Energy 0.190722 Eh
Thermal correction to Enthalpy 0.191666 Eh
Thermal correction to Gibbs Free Energy 0.125986 Eh
Sum of electronic and zero-point Energies -783.846092 Eh
Sum of electronic and thermal Energies -783.827851 Eh
Sum of electronic and thermal Enthalpies -783.826907 Eh
Sum of electronic and thermal Free Energies -783.892587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4859 3.9686 -2.0601 7.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172

JOB |

Energies

Energy Value Units
SCF Done: -784.018573208 Eh

Energy Value Units
HF -784.0185732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4859 3.9686 -2.0601 7.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172

JOB |

Energies

Energy Value Units
SCF Done: -784.018573208 Eh

Energy Value Units
HF -784.0185732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4859 3.9686 -2.0601 7.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172

JOB |

Energies

Energy Value Units
SCF Done: -784.057346892 Eh

Energy Value Units
HF -784.0573469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3572 4.0677 -2.0005 7.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8881 -45.0265 -56.5124 -6.5594 -13.9869 -8.0447

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