GENERAL INFO

Title: /4H2O/4H2O-BF3/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499075
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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: -630.624001911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3970 5.2922 4.3573 7.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3451 -53.9339 -48.8469 -5.9961 5.4439 7.6610

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Energies

Energy Value Units
SCF Done: -630.624001911 Eh
Zero-point correction 0.109878 Eh
Thermal correction to Energy 0.123995 Eh
Thermal correction to Enthalpy 0.124940 Eh
Thermal correction to Gibbs Free Energy 0.066108 Eh
Sum of electronic and zero-point Energies -630.514124 Eh
Sum of electronic and thermal Energies -630.500007 Eh
Sum of electronic and thermal Enthalpies -630.499062 Eh
Sum of electronic and thermal Free Energies -630.557893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3970 5.2922 4.3573 7.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3450 -53.9339 -48.8469 -5.9961 5.4439 7.6610

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Energies

Energy Value Units
SCF Done: -630.624001911 Eh

Energy Value Units
HF -630.6240019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3970 5.2922 4.3573 7.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3451 -53.9339 -48.8469 -5.9962 5.4439 7.6610

JOB |

Energies

Energy Value Units
SCF Done: -630.624001911 Eh

Energy Value Units
HF -630.6240019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3970 5.2922 4.3573 7.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3451 -53.9339 -48.8469 -5.9962 5.4439 7.6610

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.657608737 Eh

Energy Value Units
HF -630.6576087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3225 5.4042 4.0864 7.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1511 -53.3042 -48.5198 -5.8878 5.2159 7.3535

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