GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498265
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: -784.019258336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 3.2414 1.1280 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128

JOB |

Energies

Energy Value Units
SCF Done: -784.019258336 Eh
Zero-point correction 0.173602 Eh
Thermal correction to Energy 0.191442 Eh
Thermal correction to Enthalpy 0.192386 Eh
Thermal correction to Gibbs Free Energy 0.128817 Eh
Sum of electronic and zero-point Energies -783.845656 Eh
Sum of electronic and thermal Energies -783.827816 Eh
Sum of electronic and thermal Enthalpies -783.826872 Eh
Sum of electronic and thermal Free Energies -783.890442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 3.2414 1.1280 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128

JOB |

Energies

Energy Value Units
SCF Done: -784.019258336 Eh

Energy Value Units
HF -784.0192583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 3.2414 1.1280 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128

JOB |

Energies

Energy Value Units
SCF Done: -784.019258336 Eh

Energy Value Units
HF -784.0192583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 3.2414 1.1280 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128

JOB |

Energies

Energy Value Units
SCF Done: -784.057991781 Eh

Energy Value Units
HF -784.0579918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0883 3.3922 1.0011 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3555 -49.5133 -55.3901 2.3832 -10.0701 13.1621

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