GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495502
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: -707.107229254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9670 2.4725 2.9158 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541

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Energies

Energy Value Units
SCF Done: -707.107229254 Eh
Zero-point correction 0.134932 Eh
Thermal correction to Energy 0.151271 Eh
Thermal correction to Enthalpy 0.152215 Eh
Thermal correction to Gibbs Free Energy 0.090384 Eh
Sum of electronic and zero-point Energies -706.972297 Eh
Sum of electronic and thermal Energies -706.955959 Eh
Sum of electronic and thermal Enthalpies -706.955014 Eh
Sum of electronic and thermal Free Energies -707.016845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9670 2.4725 2.9158 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541

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Energies

Energy Value Units
SCF Done: -707.107229254 Eh

Energy Value Units
HF -707.1072293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9670 2.4725 2.9158 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541

JOB |

Energies

Energy Value Units
SCF Done: -707.107229254 Eh

Energy Value Units
HF -707.1072293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9670 2.4725 2.9158 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143609902 Eh

Energy Value Units
HF -707.1436099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8256 2.6894 2.7756 4.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7841 -61.0602 -52.5556 3.7890 12.8544 -1.5577

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