GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495920
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: -936.558556525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7941 -0.4147 2.2445 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1551 -104.6736 -78.7219 -8.8317 -2.5471 -2.0004

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Energies

Energy Value Units
SCF Done: -936.558556525 Eh
Zero-point correction 0.209129 Eh
Thermal correction to Energy 0.233071 Eh
Thermal correction to Enthalpy 0.234015 Eh
Thermal correction to Gibbs Free Energy 0.156578 Eh
Sum of electronic and zero-point Energies -936.349428 Eh
Sum of electronic and thermal Energies -936.325485 Eh
Sum of electronic and thermal Enthalpies -936.324541 Eh
Sum of electronic and thermal Free Energies -936.401978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7941 -0.4147 2.2445 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1551 -104.6736 -78.7219 -8.8317 -2.5471 -2.0004

JOB |

Energies

Energy Value Units
SCF Done: -936.558556525 Eh

Energy Value Units
HF -936.5585565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7941 -0.4147 2.2445 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1551 -104.6735 -78.7219 -8.8317 -2.5471 -2.0004

JOB |

Energies

Energy Value Units
SCF Done: -936.558556525 Eh

Energy Value Units
HF -936.5585565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7941 -0.4147 2.2445 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1551 -104.6735 -78.7219 -8.8317 -2.5471 -2.0004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602527817 Eh

Energy Value Units
HF -936.6025278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7828 -0.6037 2.2893 4.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4595 -103.0582 -77.8068 -8.7924 -2.3746 -1.8198

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