GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496456
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: -860.071887433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7831 -1.9756 -3.8969 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881

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Energies

Energy Value Units
SCF Done: -860.071887433 Eh
Zero-point correction 0.184189 Eh
Thermal correction to Energy 0.205682 Eh
Thermal correction to Enthalpy 0.206626 Eh
Thermal correction to Gibbs Free Energy 0.132809 Eh
Sum of electronic and zero-point Energies -859.887698 Eh
Sum of electronic and thermal Energies -859.866206 Eh
Sum of electronic and thermal Enthalpies -859.865261 Eh
Sum of electronic and thermal Free Energies -859.939079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7831 -1.9756 -3.8969 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881

JOB |

Energies

Energy Value Units
SCF Done: -860.071887433 Eh

Energy Value Units
HF -860.0718874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7831 -1.9756 -3.8969 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881

JOB |

Energies

Energy Value Units
SCF Done: -860.071887433 Eh

Energy Value Units
HF -860.0718874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7831 -1.9756 -3.8969 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.112260888 Eh

Energy Value Units
HF -860.1122609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8958 -2.2882 -3.7851 5.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8167 -77.7684 -74.9267 -13.2798 -3.4583 2.0035

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