GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496482
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: -860.075002961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4196 2.6198 -0.1958 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727

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Energies

Energy Value Units
SCF Done: -860.075002961 Eh
Zero-point correction 0.186057 Eh
Thermal correction to Energy 0.206488 Eh
Thermal correction to Enthalpy 0.207432 Eh
Thermal correction to Gibbs Free Energy 0.137377 Eh
Sum of electronic and zero-point Energies -859.888946 Eh
Sum of electronic and thermal Energies -859.868515 Eh
Sum of electronic and thermal Enthalpies -859.867571 Eh
Sum of electronic and thermal Free Energies -859.937626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4196 2.6198 -0.1958 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727

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Energies

Energy Value Units
SCF Done: -860.075002961 Eh

Energy Value Units
HF -860.075003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4196 2.6198 -0.1958 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727

JOB |

Energies

Energy Value Units
SCF Done: -860.075002961 Eh

Energy Value Units
HF -860.075003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4196 2.6198 -0.1958 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8472 -63.3505 -75.4477 20.8966 0.9885 6.1727

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115456191 Eh

Energy Value Units
HF -860.1154562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5139 2.3020 -0.1138 6.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2507 -62.5429 -74.5059 20.2227 0.9800 5.9651

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