GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496374
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

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Energies

Energy Value Units
SCF Done: -860.075390893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0025 1.1774 4.5153 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068

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Energies

Energy Value Units
SCF Done: -860.075390893 Eh
Zero-point correction 0.186384 Eh
Thermal correction to Energy 0.206652 Eh
Thermal correction to Enthalpy 0.207596 Eh
Thermal correction to Gibbs Free Energy 0.137840 Eh
Sum of electronic and zero-point Energies -859.889007 Eh
Sum of electronic and thermal Energies -859.868739 Eh
Sum of electronic and thermal Enthalpies -859.867795 Eh
Sum of electronic and thermal Free Energies -859.937551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0025 1.1774 4.5153 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068

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Energies

Energy Value Units
SCF Done: -860.075390893 Eh

Energy Value Units
HF -860.0753909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0025 1.1774 4.5153 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068

JOB |

Energies

Energy Value Units
SCF Done: -860.075390893 Eh

Energy Value Units
HF -860.0753909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0025 1.1774 4.5153 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1952 -78.0409 -70.4421 -7.3139 -3.5027 -3.7068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115982003 Eh

Energy Value Units
HF -860.115982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1597 0.9794 4.5697 6.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3329 -76.8308 -69.6796 -6.9843 -3.4288 -3.6108

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