GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495470
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: -707.107192066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 -5.2956 1.6521 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142

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Energies

Energy Value Units
SCF Done: -707.107192066 Eh
Zero-point correction 0.134941 Eh
Thermal correction to Energy 0.150393 Eh
Thermal correction to Enthalpy 0.151337 Eh
Thermal correction to Gibbs Free Energy 0.092888 Eh
Sum of electronic and zero-point Energies -706.972251 Eh
Sum of electronic and thermal Energies -706.956799 Eh
Sum of electronic and thermal Enthalpies -706.955855 Eh
Sum of electronic and thermal Free Energies -707.014304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 -5.2956 1.6521 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142

JOB |

Energies

Energy Value Units
SCF Done: -707.107192066 Eh

Energy Value Units
HF -707.1071921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 -5.2956 1.6521 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142

JOB |

Energies

Energy Value Units
SCF Done: -707.107192066 Eh

Energy Value Units
HF -707.1071921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 -5.2956 1.6521 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143558796 Eh

Energy Value Units
HF -707.1435588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1286 -5.3646 1.5722 5.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2983 -62.0816 -43.4610 -0.3548 -2.6425 3.7492

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