GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495482
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: -707.107058361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6080 5.3345 4.4471 7.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931

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Energies

Energy Value Units
SCF Done: -707.107058361 Eh
Zero-point correction 0.135153 Eh
Thermal correction to Energy 0.151406 Eh
Thermal correction to Enthalpy 0.152350 Eh
Thermal correction to Gibbs Free Energy 0.090695 Eh
Sum of electronic and zero-point Energies -706.971905 Eh
Sum of electronic and thermal Energies -706.955653 Eh
Sum of electronic and thermal Enthalpies -706.954708 Eh
Sum of electronic and thermal Free Energies -707.016364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6080 5.3345 4.4471 7.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931

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Energies

Energy Value Units
SCF Done: -707.107058361 Eh

Energy Value Units
HF -707.1070584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6080 5.3345 4.4471 7.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931

JOB |

Energies

Energy Value Units
SCF Done: -707.107058361 Eh

Energy Value Units
HF -707.1070584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6080 5.3345 4.4471 7.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143487978 Eh

Energy Value Units
HF -707.143488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5412 5.4095 4.2129 7.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9892 -52.8677 -55.9466 -2.4367 6.6195 -2.5677

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