GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495894
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: -936.559167743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8367 -2.7726 4.1791 6.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2744 -84.4317 -67.0854 -5.6739 -11.1215 -9.5587

JOB |

Energies

Energy Value Units
SCF Done: -936.559167743 Eh
Zero-point correction 0.211321 Eh
Thermal correction to Energy 0.234317 Eh
Thermal correction to Enthalpy 0.235261 Eh
Thermal correction to Gibbs Free Energy 0.160176 Eh
Sum of electronic and zero-point Energies -936.347846 Eh
Sum of electronic and thermal Energies -936.324850 Eh
Sum of electronic and thermal Enthalpies -936.323906 Eh
Sum of electronic and thermal Free Energies -936.398992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8367 -2.7726 4.1791 6.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2744 -84.4317 -67.0854 -5.6739 -11.1215 -9.5587

JOB |

Energies

Energy Value Units
SCF Done: -936.559167743 Eh

Energy Value Units
HF -936.5591677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8367 -2.7726 4.1791 6.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2744 -84.4317 -67.0853 -5.6739 -11.1215 -9.5587

JOB |

Energies

Energy Value Units
SCF Done: -936.559167743 Eh

Energy Value Units
HF -936.5591677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8367 -2.7726 4.1791 6.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2744 -84.4317 -67.0853 -5.6739 -11.1215 -9.5587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.603221627 Eh

Energy Value Units
HF -936.6032216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9396 -2.6467 4.2288 7.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4053 -83.0233 -66.5297 -5.6341 -10.9387 -9.2389

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