GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496428
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

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Energies

Energy Value Units
SCF Done: -860.075606303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5823 2.7531 3.8516 8.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518

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Energies

Energy Value Units
SCF Done: -860.075606303 Eh
Zero-point correction 0.185186 Eh
Thermal correction to Energy 0.205755 Eh
Thermal correction to Enthalpy 0.206699 Eh
Thermal correction to Gibbs Free Energy 0.135769 Eh
Sum of electronic and zero-point Energies -859.890420 Eh
Sum of electronic and thermal Energies -859.869851 Eh
Sum of electronic and thermal Enthalpies -859.868907 Eh
Sum of electronic and thermal Free Energies -859.939837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5823 2.7531 3.8516 8.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518

JOB |

Energies

Energy Value Units
SCF Done: -860.075606304 Eh

Energy Value Units
HF -860.0756063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5823 2.7531 3.8516 8.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518

JOB |

Energies

Energy Value Units
SCF Done: -860.075606304 Eh

Energy Value Units
HF -860.0756063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5823 2.7531 3.8516 8.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8414 -62.8181 -73.0274 5.3521 -3.2642 -9.2518

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.116208674 Eh

Energy Value Units
HF -860.1162087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7122 2.5834 3.8404 8.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3527 -61.9121 -72.0851 5.0659 -3.1522 -8.9592

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