GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496418
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: -860.075651560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8152 2.1931 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830

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Energies

Energy Value Units
SCF Done: -860.075651560 Eh
Zero-point correction 0.185099 Eh
Thermal correction to Energy 0.205677 Eh
Thermal correction to Enthalpy 0.206622 Eh
Thermal correction to Gibbs Free Energy 0.135750 Eh
Sum of electronic and zero-point Energies -859.890553 Eh
Sum of electronic and thermal Energies -859.869974 Eh
Sum of electronic and thermal Enthalpies -859.869030 Eh
Sum of electronic and thermal Free Energies -859.939901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8152 2.1931 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830

JOB |

Energies

Energy Value Units
SCF Done: -860.075651560 Eh

Energy Value Units
HF -860.0756516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8152 2.1931 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830

JOB |

Energies

Energy Value Units
SCF Done: -860.075651560 Eh

Energy Value Units
HF -860.0756516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8152 2.1931 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.116248399 Eh

Energy Value Units
HF -860.1162484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1327 0.7386 2.2650 5.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4872 -52.7805 -68.0366 6.3766 -4.6267 -2.8654

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