GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF95
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498361
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: -784.015753888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 2.4916 -2.5826 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212

JOB |

Energies

Energy Value Units
SCF Done: -784.015753888 Eh
Zero-point correction 0.171596 Eh
Thermal correction to Energy 0.190331 Eh
Thermal correction to Enthalpy 0.191276 Eh
Thermal correction to Gibbs Free Energy 0.123414 Eh
Sum of electronic and zero-point Energies -783.844158 Eh
Sum of electronic and thermal Energies -783.825423 Eh
Sum of electronic and thermal Enthalpies -783.824478 Eh
Sum of electronic and thermal Free Energies -783.892340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 2.4916 -2.5826 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212

JOB |

Energies

Energy Value Units
SCF Done: -784.015753888 Eh

Energy Value Units
HF -784.0157539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 2.4916 -2.5826 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212

JOB |

Energies

Energy Value Units
SCF Done: -784.015753888 Eh

Energy Value Units
HF -784.0157539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 2.4916 -2.5826 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9723 -56.4026 -56.7605 -0.0106 -4.1480 2.9212

JOB |

Energies

Energy Value Units
SCF Done: -784.054378027 Eh

Energy Value Units
HF -784.054378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 2.6757 -2.5576 3.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
29.7592 -55.7717 -56.2053 -0.3899 -3.8010 2.9232

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