GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496318
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: -860.074687451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8017 2.0016 2.2567 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843

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Energies

Energy Value Units
SCF Done: -860.074687451 Eh
Zero-point correction 0.185215 Eh
Thermal correction to Energy 0.206253 Eh
Thermal correction to Enthalpy 0.207197 Eh
Thermal correction to Gibbs Free Energy 0.135775 Eh
Sum of electronic and zero-point Energies -859.889472 Eh
Sum of electronic and thermal Energies -859.868434 Eh
Sum of electronic and thermal Enthalpies -859.867490 Eh
Sum of electronic and thermal Free Energies -859.938912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8017 2.0016 2.2567 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843

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Energies

Energy Value Units
SCF Done: -860.074687451 Eh

Energy Value Units
HF -860.0746875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8017 2.0016 2.2567 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843

JOB |

Energies

Energy Value Units
SCF Done: -860.074687451 Eh

Energy Value Units
HF -860.0746875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8017 2.0016 2.2567 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115342544 Eh

Energy Value Units
HF -860.1153425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6830 2.3327 2.2370 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1130 -90.0674 -55.4502 1.2366 7.1157 -13.6595

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