GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495494
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

JOB |

Energies

Energy Value Units
SCF Done: -707.109768161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5108 3.6469 -0.3689 9.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219

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Energies

Energy Value Units
SCF Done: -707.109768161 Eh
Zero-point correction 0.135606 Eh
Thermal correction to Energy 0.151475 Eh
Thermal correction to Enthalpy 0.152419 Eh
Thermal correction to Gibbs Free Energy 0.092050 Eh
Sum of electronic and zero-point Energies -706.974162 Eh
Sum of electronic and thermal Energies -706.958293 Eh
Sum of electronic and thermal Enthalpies -706.957349 Eh
Sum of electronic and thermal Free Energies -707.017719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5108 3.6469 -0.3689 9.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219

JOB |

Energies

Energy Value Units
SCF Done: -707.109768161 Eh

Energy Value Units
HF -707.1097682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5108 3.6469 -0.3689 9.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219

JOB |

Energies

Energy Value Units
SCF Done: -707.109768161 Eh

Energy Value Units
HF -707.1097682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5108 3.6469 -0.3689 9.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0327 -43.6518 -48.7875 -4.0935 -11.4308 -7.2219

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.145747089 Eh

Energy Value Units
HF -707.1457471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4966 3.5133 -0.2334 9.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3849 -43.4810 -48.4630 -3.9408 -11.0180 -6.9978

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