GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496370
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.073104380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8015 8.5286 -0.0083 8.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250

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Energies

Energy Value Units
SCF Done: -860.073104380 Eh
Zero-point correction 0.185066 Eh
Thermal correction to Energy 0.206058 Eh
Thermal correction to Enthalpy 0.207003 Eh
Thermal correction to Gibbs Free Energy 0.135014 Eh
Sum of electronic and zero-point Energies -859.888039 Eh
Sum of electronic and thermal Energies -859.867046 Eh
Sum of electronic and thermal Enthalpies -859.866102 Eh
Sum of electronic and thermal Free Energies -859.938091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8015 8.5286 -0.0083 8.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250

JOB |

Energies

Energy Value Units
SCF Done: -860.073104380 Eh

Energy Value Units
HF -860.0731044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8015 8.5286 -0.0083 8.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250

JOB |

Energies

Energy Value Units
SCF Done: -860.073104380 Eh

Energy Value Units
HF -860.0731044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8015 8.5286 -0.0083 8.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113509584 Eh

Energy Value Units
HF -860.1135096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6817 8.5803 -0.0030 8.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1876 -68.1906 -65.6063 -12.0289 -0.4031 -4.6944

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