GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495506
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: -707.107193366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -5.1760 1.7753 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320

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Energies

Energy Value Units
SCF Done: -707.107193366 Eh
Zero-point correction 0.134996 Eh
Thermal correction to Energy 0.151282 Eh
Thermal correction to Enthalpy 0.152227 Eh
Thermal correction to Gibbs Free Energy 0.090546 Eh
Sum of electronic and zero-point Energies -706.972198 Eh
Sum of electronic and thermal Energies -706.955911 Eh
Sum of electronic and thermal Enthalpies -706.954967 Eh
Sum of electronic and thermal Free Energies -707.016648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -5.1760 1.7753 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320

JOB |

Energies

Energy Value Units
SCF Done: -707.107193366 Eh

Energy Value Units
HF -707.1071934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -5.1760 1.7753 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320

JOB |

Energies

Energy Value Units
SCF Done: -707.107193366 Eh

Energy Value Units
HF -707.1071934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -5.1760 1.7753 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143559463 Eh

Energy Value Units
HF -707.1435595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 -5.2512 1.7034 5.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1315 -61.7634 -43.6572 -1.0856 -2.0241 5.3072

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