GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496410
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: -860.074757383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 2.4434 -1.4383 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5431 -91.2095 -56.1379 -3.0685 8.1467 -15.9889

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Energies

Energy Value Units
SCF Done: -860.074757383 Eh
Zero-point correction 0.185108 Eh
Thermal correction to Energy 0.206202 Eh
Thermal correction to Enthalpy 0.207146 Eh
Thermal correction to Gibbs Free Energy 0.135479 Eh
Sum of electronic and zero-point Energies -859.889649 Eh
Sum of electronic and thermal Energies -859.868555 Eh
Sum of electronic and thermal Enthalpies -859.867611 Eh
Sum of electronic and thermal Free Energies -859.939278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 2.4434 -1.4383 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5432 -91.2095 -56.1379 -3.0685 8.1467 -15.9889

JOB |

Energies

Energy Value Units
SCF Done: -860.074757383 Eh

Energy Value Units
HF -860.0747574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 2.4434 -1.4383 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5432 -91.2095 -56.1379 -3.0685 8.1467 -15.9889

JOB |

Energies

Energy Value Units
SCF Done: -860.074757383 Eh

Energy Value Units
HF -860.0747574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 2.4434 -1.4383 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5432 -91.2095 -56.1379 -3.0685 8.1467 -15.9889

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115388649 Eh

Energy Value Units
HF -860.1153886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0263 2.7501 -1.2669 3.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4493 -89.8434 -55.7905 -2.9605 7.7146 -15.3560

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