GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495876
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: -936.559300078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7195 1.1678 2.7895 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005

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Energies

Energy Value Units
SCF Done: -936.559300078 Eh
Zero-point correction 0.209507 Eh
Thermal correction to Energy 0.233169 Eh
Thermal correction to Enthalpy 0.234113 Eh
Thermal correction to Gibbs Free Energy 0.156636 Eh
Sum of electronic and zero-point Energies -936.349793 Eh
Sum of electronic and thermal Energies -936.326132 Eh
Sum of electronic and thermal Enthalpies -936.325187 Eh
Sum of electronic and thermal Free Energies -936.402664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7195 1.1678 2.7895 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005

JOB |

Energies

Energy Value Units
SCF Done: -936.559300078 Eh

Energy Value Units
HF -936.5593001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7195 1.1678 2.7895 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005

JOB |

Energies

Energy Value Units
SCF Done: -936.559300078 Eh

Energy Value Units
HF -936.5593001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7195 1.1678 2.7895 5.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7393 -63.1136 -82.1432 -2.2495 1.4257 -8.3005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603063127 Eh

Energy Value Units
HF -936.6030631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7360 1.2485 2.8934 5.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8735 -62.5640 -81.1713 -2.5045 1.3618 -8.0118

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