GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496390
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: -860.075144095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1771 0.5106 1.1445 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125

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Energies

Energy Value Units
SCF Done: -860.075144095 Eh
Zero-point correction 0.185283 Eh
Thermal correction to Energy 0.205973 Eh
Thermal correction to Enthalpy 0.206917 Eh
Thermal correction to Gibbs Free Energy 0.135977 Eh
Sum of electronic and zero-point Energies -859.889861 Eh
Sum of electronic and thermal Energies -859.869171 Eh
Sum of electronic and thermal Enthalpies -859.868227 Eh
Sum of electronic and thermal Free Energies -859.939167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1771 0.5106 1.1445 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125

JOB |

Energies

Energy Value Units
SCF Done: -860.075144095 Eh

Energy Value Units
HF -860.0751441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1771 0.5106 1.1445 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125

JOB |

Energies

Energy Value Units
SCF Done: -860.075144095 Eh

Energy Value Units
HF -860.0751441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1771 0.5106 1.1445 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115786071 Eh

Energy Value Units
HF -860.1157861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4392 0.8230 0.9467 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3688 -83.8124 -51.3683 11.9923 -3.5448 11.8284

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