GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498536
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.143083922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 6.2972 -3.2534 7.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936

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Energies

Energy Value Units
SCF Done: -783.143083922 Eh
Zero-point correction 0.147681 Eh
Thermal correction to Energy 0.166772 Eh
Thermal correction to Enthalpy 0.167716 Eh
Thermal correction to Gibbs Free Energy 0.097809 Eh
Sum of electronic and zero-point Energies -782.995403 Eh
Sum of electronic and thermal Energies -782.976312 Eh
Sum of electronic and thermal Enthalpies -782.975368 Eh
Sum of electronic and thermal Free Energies -783.045275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 6.2972 -3.2534 7.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936

JOB |

Energies

Energy Value Units
SCF Done: -783.143083922 Eh

Energy Value Units
HF -783.1430839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 6.2972 -3.2534 7.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936

JOB |

Energies

Energy Value Units
SCF Done: -783.143083922 Eh

Energy Value Units
HF -783.1430839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 6.2972 -3.2534 7.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936

JOB |

Energies

Energy Value Units
SCF Done: -783.180113657 Eh

Energy Value Units
HF -783.1801137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2660 6.0642 -3.0056 7.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9861 -72.5379 -70.5429 17.9489 -11.7611 -2.3764

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