GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.555788628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8651 4.7779 -2.0478 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350

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Energies

Energy Value Units
SCF Done: -936.555788628 Eh
Zero-point correction 0.208704 Eh
Thermal correction to Energy 0.233009 Eh
Thermal correction to Enthalpy 0.233954 Eh
Thermal correction to Gibbs Free Energy 0.154586 Eh
Sum of electronic and zero-point Energies -936.347085 Eh
Sum of electronic and thermal Energies -936.322779 Eh
Sum of electronic and thermal Enthalpies -936.321835 Eh
Sum of electronic and thermal Free Energies -936.401203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8651 4.7779 -2.0478 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350

JOB |

Energies

Energy Value Units
SCF Done: -936.555788628 Eh

Energy Value Units
HF -936.5557886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8651 4.7779 -2.0478 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350

JOB |

Energies

Energy Value Units
SCF Done: -936.555788628 Eh

Energy Value Units
HF -936.5557886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8651 4.7779 -2.0478 6.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.599967154 Eh

Energy Value Units
HF -936.5999672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7666 4.8675 -1.8220 6.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0470 -74.0912 -68.3640 2.7220 11.0178 1.8619

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