GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496316
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: -860.075307194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0410 -0.1491 0.8640 11.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0399 -76.4683 -58.3868 -1.1454 7.7834 2.4998

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Energies

Energy Value Units
SCF Done: -860.075307194 Eh
Zero-point correction 0.185461 Eh
Thermal correction to Energy 0.206036 Eh
Thermal correction to Enthalpy 0.206981 Eh
Thermal correction to Gibbs Free Energy 0.134917 Eh
Sum of electronic and zero-point Energies -859.889846 Eh
Sum of electronic and thermal Energies -859.869271 Eh
Sum of electronic and thermal Enthalpies -859.868327 Eh
Sum of electronic and thermal Free Energies -859.940390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0410 -0.1491 0.8640 11.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0399 -76.4683 -58.3868 -1.1454 7.7834 2.4998

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Energies

Energy Value Units
SCF Done: -860.075307194 Eh

Energy Value Units
HF -860.0753072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0410 -0.1491 0.8640 11.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0399 -76.4683 -58.3869 -1.1454 7.7834 2.4998

JOB |

Energies

Energy Value Units
SCF Done: -860.075307194 Eh

Energy Value Units
HF -860.0753072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0410 -0.1491 0.8640 11.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0399 -76.4683 -58.3869 -1.1454 7.7834 2.4998

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115864500 Eh

Energy Value Units
HF -860.1158645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1317 -0.1799 0.9120 11.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3435 -75.3445 -57.9626 -1.3593 7.5073 2.4632

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