GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496508
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: -860.072997358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8989 2.7746 -1.6235 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3528 -83.5830 -53.8342 -6.9030 -5.7390 -0.6058

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Energies

Energy Value Units
SCF Done: -860.072997358 Eh
Zero-point correction 0.185249 Eh
Thermal correction to Energy 0.206256 Eh
Thermal correction to Enthalpy 0.207201 Eh
Thermal correction to Gibbs Free Energy 0.134939 Eh
Sum of electronic and zero-point Energies -859.887748 Eh
Sum of electronic and thermal Energies -859.866741 Eh
Sum of electronic and thermal Enthalpies -859.865797 Eh
Sum of electronic and thermal Free Energies -859.938059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8989 2.7746 -1.6235 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3527 -83.5830 -53.8341 -6.9030 -5.7390 -0.6058

JOB |

Energies

Energy Value Units
SCF Done: -860.072997358 Eh

Energy Value Units
HF -860.0729974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8989 2.7746 -1.6235 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3528 -83.5830 -53.8342 -6.9030 -5.7390 -0.6058

JOB |

Energies

Energy Value Units
SCF Done: -860.072997358 Eh

Energy Value Units
HF -860.0729974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8989 2.7746 -1.6235 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3528 -83.5830 -53.8342 -6.9030 -5.7390 -0.6058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113821621 Eh

Energy Value Units
HF -860.1138216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8118 3.0220 -1.4753 6.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7323 -82.1498 -53.7530 -6.7191 -5.4912 -0.6648

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