GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496382
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: 0 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: -860.071815528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5292 1.4763 -4.2234 6.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7424 -62.2248 -68.1209 12.5768 -18.5860 2.1654

JOB |

Energies

Energy Value Units
SCF Done: -860.071815528 Eh
Zero-point correction 0.184108 Eh
Thermal correction to Energy 0.205633 Eh
Thermal correction to Enthalpy 0.206578 Eh
Thermal correction to Gibbs Free Energy 0.132270 Eh
Sum of electronic and zero-point Energies -859.887707 Eh
Sum of electronic and thermal Energies -859.866182 Eh
Sum of electronic and thermal Enthalpies -859.865238 Eh
Sum of electronic and thermal Free Energies -859.939546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5292 1.4763 -4.2234 6.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7424 -62.2249 -68.1209 12.5769 -18.5860 2.1654

JOB |

Energies

Energy Value Units
SCF Done: -860.071815528 Eh

Energy Value Units
HF -860.0718155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5292 1.4763 -4.2234 6.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7424 -62.2248 -68.1209 12.5768 -18.5860 2.1654

JOB |

Energies

Energy Value Units
SCF Done: -860.071815528 Eh

Energy Value Units
HF -860.0718155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5292 1.4763 -4.2234 6.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7424 -62.2248 -68.1209 12.5768 -18.5860 2.1654

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -860.112011931 Eh

Energy Value Units
HF -860.1120119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6553 1.7504 -4.1544 6.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5411 -61.7220 -67.4944 12.4366 -17.8395 2.1416

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