GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496416
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: -860.075651629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8650 0.8188 2.2007 5.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552

JOB |

Energies

Energy Value Units
SCF Done: -860.075651629 Eh
Zero-point correction 0.185086 Eh
Thermal correction to Energy 0.205670 Eh
Thermal correction to Enthalpy 0.206614 Eh
Thermal correction to Gibbs Free Energy 0.135730 Eh
Sum of electronic and zero-point Energies -859.890565 Eh
Sum of electronic and thermal Energies -859.869982 Eh
Sum of electronic and thermal Enthalpies -859.869038 Eh
Sum of electronic and thermal Free Energies -859.939922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8650 0.8188 2.2007 5.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552

JOB |

Energies

Energy Value Units
SCF Done: -860.075651629 Eh

Energy Value Units
HF -860.0756516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8650 0.8188 2.2007 5.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552

JOB |

Energies

Energy Value Units
SCF Done: -860.075651629 Eh

Energy Value Units
HF -860.0756516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8650 0.8188 2.2007 5.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116245799 Eh

Energy Value Units
HF -860.1162458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1277 0.7420 2.2720 5.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4605 -52.7464 -68.0448 -6.3212 4.6218 -2.8393

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