GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498484
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: -783.142722534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 3.3817 -4.3918 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633

JOB |

Energies

Energy Value Units
SCF Done: -783.142722534 Eh
Zero-point correction 0.147456 Eh
Thermal correction to Energy 0.166054 Eh
Thermal correction to Enthalpy 0.166998 Eh
Thermal correction to Gibbs Free Energy 0.100244 Eh
Sum of electronic and zero-point Energies -782.995266 Eh
Sum of electronic and thermal Energies -782.976669 Eh
Sum of electronic and thermal Enthalpies -782.975725 Eh
Sum of electronic and thermal Free Energies -783.042479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 3.3817 -4.3918 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633

JOB |

Energies

Energy Value Units
SCF Done: -783.142722534 Eh

Energy Value Units
HF -783.1427225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 3.3817 -4.3918 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633

JOB |

Energies

Energy Value Units
SCF Done: -783.142722534 Eh

Energy Value Units
HF -783.1427225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 3.3817 -4.3918 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8491 -76.0220 -68.2967 2.2354 -5.8602 -6.5633

JOB |

Energies

Energy Value Units
SCF Done: -783.180506280 Eh

Energy Value Units
HF -783.1805063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 3.3050 -4.2111 5.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8209 -75.1988 -67.8220 2.1570 -5.3780 -6.2816

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