GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF94
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495960
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: -936.554669690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1802 7.0208 0.9376 7.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7402

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Energies

Energy Value Units
SCF Done: -936.554669690 Eh
Zero-point correction 0.208071 Eh
Thermal correction to Energy 0.232554 Eh
Thermal correction to Enthalpy 0.233498 Eh
Thermal correction to Gibbs Free Energy 0.151754 Eh
Sum of electronic and zero-point Energies -936.346599 Eh
Sum of electronic and thermal Energies -936.322116 Eh
Sum of electronic and thermal Enthalpies -936.321171 Eh
Sum of electronic and thermal Free Energies -936.402916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1802 7.0208 0.9376 7.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7402

JOB |

Energies

Energy Value Units
SCF Done: -936.554669690 Eh

Energy Value Units
HF -936.5546697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1802 7.0208 0.9376 7.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7403

JOB |

Energies

Energy Value Units
SCF Done: -936.554669690 Eh

Energy Value Units
HF -936.5546697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1802 7.0208 0.9376 7.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5528 -72.1548 -76.8002 4.8679 -4.9008 12.7403

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.598602121 Eh

Energy Value Units
HF -936.5986021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2280 6.9829 0.7958 7.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3368 -71.6449 -75.8554 4.3908 -4.6205 12.4642

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