GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495944
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: -936.558736059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7723 3.3071 -1.6153 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3696 -101.1141 -76.8703 -12.9411 -4.5633 10.0357

JOB |

Energies

Energy Value Units
SCF Done: -936.558736059 Eh
Zero-point correction 0.209364 Eh
Thermal correction to Energy 0.233195 Eh
Thermal correction to Enthalpy 0.234140 Eh
Thermal correction to Gibbs Free Energy 0.156609 Eh
Sum of electronic and zero-point Energies -936.349372 Eh
Sum of electronic and thermal Energies -936.325541 Eh
Sum of electronic and thermal Enthalpies -936.324596 Eh
Sum of electronic and thermal Free Energies -936.402127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7723 3.3071 -1.6153 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3695 -101.1141 -76.8703 -12.9411 -4.5633 10.0357

JOB |

Energies

Energy Value Units
SCF Done: -936.558736059 Eh

Energy Value Units
HF -936.5587361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7723 3.3071 -1.6153 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3696 -101.1141 -76.8703 -12.9411 -4.5633 10.0357

JOB |

Energies

Energy Value Units
SCF Done: -936.558736059 Eh

Energy Value Units
HF -936.5587361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7723 3.3071 -1.6153 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3696 -101.1141 -76.8703 -12.9411 -4.5633 10.0357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602723367 Eh

Energy Value Units
HF -936.6027234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8505 3.3251 -1.6905 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3278 -99.5001 -76.0546 -12.9119 -4.3043 9.7412

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