GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495832
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.555575572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7055 3.5687 -1.2464 5.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0394 -78.6489 -68.0796 4.5473 11.7610 6.6678

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Energies

Energy Value Units
SCF Done: -936.555575572 Eh
Zero-point correction 0.209003 Eh
Thermal correction to Energy 0.233084 Eh
Thermal correction to Enthalpy 0.234028 Eh
Thermal correction to Gibbs Free Energy 0.155587 Eh
Sum of electronic and zero-point Energies -936.346572 Eh
Sum of electronic and thermal Energies -936.322492 Eh
Sum of electronic and thermal Enthalpies -936.321548 Eh
Sum of electronic and thermal Free Energies -936.399988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7055 3.5687 -1.2464 5.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0394 -78.6489 -68.0797 4.5473 11.7610 6.6678

JOB |

Energies

Energy Value Units
SCF Done: -936.555575572 Eh

Energy Value Units
HF -936.5555756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7055 3.5687 -1.2464 5.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0394 -78.6488 -68.0796 4.5473 11.7610 6.6678

JOB |

Energies

Energy Value Units
SCF Done: -936.555575572 Eh

Energy Value Units
HF -936.5555756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7055 3.5687 -1.2464 5.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0394 -78.6488 -68.0796 4.5473 11.7610 6.6678

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.599897648 Eh

Energy Value Units
HF -936.5998976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6133 3.6958 -1.0381 5.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4073 -77.9444 -67.6358 4.3002 11.2771 6.4207

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