GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498528
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: -783.146700986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 1.9594 -1.8245 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529

JOB |

Energies

Energy Value Units
SCF Done: -783.146700986 Eh
Zero-point correction 0.148803 Eh
Thermal correction to Energy 0.167283 Eh
Thermal correction to Enthalpy 0.168227 Eh
Thermal correction to Gibbs Free Energy 0.101832 Eh
Sum of electronic and zero-point Energies -782.997898 Eh
Sum of electronic and thermal Energies -782.979418 Eh
Sum of electronic and thermal Enthalpies -782.978474 Eh
Sum of electronic and thermal Free Energies -783.044869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 1.9594 -1.8245 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529

JOB |

Energies

Energy Value Units
SCF Done: -783.146700986 Eh

Energy Value Units
HF -783.146701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 1.9594 -1.8245 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529

JOB |

Energies

Energy Value Units
SCF Done: -783.146700986 Eh

Energy Value Units
HF -783.146701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 1.9594 -1.8245 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529

JOB |

Energies

Energy Value Units
SCF Done: -783.184252624 Eh

Energy Value Units
HF -783.1842526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 1.9482 -1.8040 2.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5380 -79.5009 -72.2930 -15.4646 2.2018 4.5089

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