GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496322
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: -860.075997219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 1.4158 -2.6512 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8222 -80.4938 -51.3104 10.2955 -2.4711 10.8978

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Energies

Energy Value Units
SCF Done: -860.075997219 Eh
Zero-point correction 0.185508 Eh
Thermal correction to Energy 0.206212 Eh
Thermal correction to Enthalpy 0.207156 Eh
Thermal correction to Gibbs Free Energy 0.136766 Eh
Sum of electronic and zero-point Energies -859.890489 Eh
Sum of electronic and thermal Energies -859.869786 Eh
Sum of electronic and thermal Enthalpies -859.868841 Eh
Sum of electronic and thermal Free Energies -859.939231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 1.4158 -2.6512 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8222 -80.4938 -51.3105 10.2955 -2.4711 10.8978

JOB |

Energies

Energy Value Units
SCF Done: -860.075997219 Eh

Energy Value Units
HF -860.0759972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 1.4158 -2.6512 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8222 -80.4937 -51.3104 10.2955 -2.4711 10.8978

JOB |

Energies

Energy Value Units
SCF Done: -860.075997219 Eh

Energy Value Units
HF -860.0759972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 1.4158 -2.6512 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8222 -80.4937 -51.3104 10.2955 -2.4711 10.8978

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116654207 Eh

Energy Value Units
HF -860.1166542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0399 1.5976 -2.6206 4.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4701 -79.2614 -51.0816 10.0581 -2.3611 10.5751

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