GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496400
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: -860.076766839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3102 0.9007 1.4984 6.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845

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Energies

Energy Value Units
SCF Done: -860.076766839 Eh
Zero-point correction 0.186297 Eh
Thermal correction to Energy 0.206429 Eh
Thermal correction to Enthalpy 0.207373 Eh
Thermal correction to Gibbs Free Energy 0.139022 Eh
Sum of electronic and zero-point Energies -859.890470 Eh
Sum of electronic and thermal Energies -859.870338 Eh
Sum of electronic and thermal Enthalpies -859.869394 Eh
Sum of electronic and thermal Free Energies -859.937745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3102 0.9007 1.4984 6.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845

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Energies

Energy Value Units
SCF Done: -860.076766839 Eh

Energy Value Units
HF -860.0767668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3102 0.9007 1.4984 6.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845

JOB |

Energies

Energy Value Units
SCF Done: -860.076766839 Eh

Energy Value Units
HF -860.0767668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3102 0.9007 1.4984 6.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.117130081 Eh

Energy Value Units
HF -860.1171301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4417 0.7587 1.6026 6.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7988 -59.7673 -76.0188 6.5463 -11.7953 4.4470

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