GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495504
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: -707.106031813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 6.0630 3.0076 8.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112

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Energies

Energy Value Units
SCF Done: -707.106031813 Eh
Zero-point correction 0.135426 Eh
Thermal correction to Energy 0.151657 Eh
Thermal correction to Enthalpy 0.152601 Eh
Thermal correction to Gibbs Free Energy 0.091212 Eh
Sum of electronic and zero-point Energies -706.970606 Eh
Sum of electronic and thermal Energies -706.954375 Eh
Sum of electronic and thermal Enthalpies -706.953430 Eh
Sum of electronic and thermal Free Energies -707.014819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 6.0630 3.0076 8.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112

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Energies

Energy Value Units
SCF Done: -707.106031813 Eh

Energy Value Units
HF -707.1060318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 6.0630 3.0076 8.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112

JOB |

Energies

Energy Value Units
SCF Done: -707.106031813 Eh

Energy Value Units
HF -707.1060318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7375 6.0630 3.0076 8.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.142355798 Eh

Energy Value Units
HF -707.1423558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8246 5.9876 2.8455 8.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8684 -52.3922 -54.6062 10.1842 3.3278 2.6204

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