GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.072993869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6209 3.6268 0.9895 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797

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Energies

Energy Value Units
SCF Done: -860.072993869 Eh
Zero-point correction 0.184228 Eh
Thermal correction to Energy 0.205596 Eh
Thermal correction to Enthalpy 0.206540 Eh
Thermal correction to Gibbs Free Energy 0.132874 Eh
Sum of electronic and zero-point Energies -859.888766 Eh
Sum of electronic and thermal Energies -859.867398 Eh
Sum of electronic and thermal Enthalpies -859.866454 Eh
Sum of electronic and thermal Free Energies -859.940120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6209 3.6268 0.9895 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797

JOB |

Energies

Energy Value Units
SCF Done: -860.072993869 Eh

Energy Value Units
HF -860.0729939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6209 3.6268 0.9895 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797

JOB |

Energies

Energy Value Units
SCF Done: -860.072993869 Eh

Energy Value Units
HF -860.0729939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6209 3.6268 0.9895 4.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113786100 Eh

Energy Value Units
HF -860.1137861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6031 3.8533 1.0512 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9990 -66.6947 -67.1554 5.3438 7.1372 -9.5375

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