GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496504
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: -860.072837348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 2.2297 1.7183 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6968 -80.6449 -62.8301 7.3907 5.7794 -13.4365

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Energies

Energy Value Units
SCF Done: -860.072837348 Eh
Zero-point correction 0.184826 Eh
Thermal correction to Energy 0.205981 Eh
Thermal correction to Enthalpy 0.206925 Eh
Thermal correction to Gibbs Free Energy 0.134007 Eh
Sum of electronic and zero-point Energies -859.888012 Eh
Sum of electronic and thermal Energies -859.866857 Eh
Sum of electronic and thermal Enthalpies -859.865913 Eh
Sum of electronic and thermal Free Energies -859.938831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 2.2297 1.7183 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6968 -80.6449 -62.8302 7.3908 5.7794 -13.4365

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Energies

Energy Value Units
SCF Done: -860.072837348 Eh

Energy Value Units
HF -860.0728373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 2.2297 1.7183 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6968 -80.6449 -62.8301 7.3907 5.7794 -13.4365

JOB |

Energies

Energy Value Units
SCF Done: -860.072837348 Eh

Energy Value Units
HF -860.0728373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 2.2297 1.7183 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6968 -80.6449 -62.8301 7.3907 5.7794 -13.4365

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113664433 Eh

Energy Value Units
HF -860.1136644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 2.5322 1.6916 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8125 -79.3295 -62.3651 7.1472 5.5930 -12.9693

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