GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498190
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: -784.015724935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 3.4449 1.5845 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1770 -58.5480 -55.6610 -11.3984 3.3022 8.9435

JOB |

Energies

Energy Value Units
SCF Done: -784.015724935 Eh
Zero-point correction 0.171464 Eh
Thermal correction to Energy 0.190245 Eh
Thermal correction to Enthalpy 0.191189 Eh
Thermal correction to Gibbs Free Energy 0.122413 Eh
Sum of electronic and zero-point Energies -783.844261 Eh
Sum of electronic and thermal Energies -783.825480 Eh
Sum of electronic and thermal Enthalpies -783.824536 Eh
Sum of electronic and thermal Free Energies -783.893311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 3.4449 1.5845 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1770 -58.5480 -55.6610 -11.3984 3.3022 8.9435

JOB |

Energies

Energy Value Units
SCF Done: -784.015724935 Eh

Energy Value Units
HF -784.0157249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 3.4449 1.5845 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1770 -58.5480 -55.6610 -11.3985 3.3022 8.9435

JOB |

Energies

Energy Value Units
SCF Done: -784.015724935 Eh

Energy Value Units
HF -784.0157249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 3.4449 1.5845 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1770 -58.5480 -55.6610 -11.3985 3.3022 8.9435

JOB |

Energies

Energy Value Units
SCF Done: -784.054405266 Eh

Energy Value Units
HF -784.0544053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1831 3.6972 1.3879 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7948 -57.8165 -55.0515 -11.3288 3.2305 8.6796

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