GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495472
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.107090542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 5.6655 0.8812 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943

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Energies

Energy Value Units
SCF Done: -707.107090542 Eh
Zero-point correction 0.135280 Eh
Thermal correction to Energy 0.151453 Eh
Thermal correction to Enthalpy 0.152397 Eh
Thermal correction to Gibbs Free Energy 0.091156 Eh
Sum of electronic and zero-point Energies -706.971810 Eh
Sum of electronic and thermal Energies -706.955638 Eh
Sum of electronic and thermal Enthalpies -706.954694 Eh
Sum of electronic and thermal Free Energies -707.015935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 5.6655 0.8812 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943

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Energies

Energy Value Units
SCF Done: -707.107090542 Eh

Energy Value Units
HF -707.1070905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 5.6655 0.8812 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943

JOB |

Energies

Energy Value Units
SCF Done: -707.107090542 Eh

Energy Value Units
HF -707.1070905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 5.6655 0.8812 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143499982 Eh

Energy Value Units
HF -707.1435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 5.7230 0.8347 5.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5667 -52.9877 -61.2587 1.2037 5.8841 -3.0160

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