GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496404
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: -860.075409026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6218 1.0261 -1.8917 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7807 -79.2952 -59.4925 -13.4448 -2.9555 -17.5883

JOB |

Energies

Energy Value Units
SCF Done: -860.075409026 Eh
Zero-point correction 0.186149 Eh
Thermal correction to Energy 0.206550 Eh
Thermal correction to Enthalpy 0.207494 Eh
Thermal correction to Gibbs Free Energy 0.137940 Eh
Sum of electronic and zero-point Energies -859.889260 Eh
Sum of electronic and thermal Energies -859.868859 Eh
Sum of electronic and thermal Enthalpies -859.867915 Eh
Sum of electronic and thermal Free Energies -859.937469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6218 1.0261 -1.8917 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7807 -79.2952 -59.4924 -13.4448 -2.9555 -17.5883

JOB |

Energies

Energy Value Units
SCF Done: -860.075409026 Eh

Energy Value Units
HF -860.075409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6218 1.0261 -1.8917 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7807 -79.2952 -59.4925 -13.4448 -2.9555 -17.5883

JOB |

Energies

Energy Value Units
SCF Done: -860.075409026 Eh

Energy Value Units
HF -860.075409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6218 1.0261 -1.8917 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7807 -79.2952 -59.4925 -13.4448 -2.9555 -17.5883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115906574 Eh

Energy Value Units
HF -860.1159066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5195 1.3537 -1.5849 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4598 -78.2152 -59.0580 -13.1492 -2.8917 -17.0254

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