GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496326
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: -860.073257725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1225 4.2205 0.5882 5.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3094 -76.6424 -68.8377 13.0277 -2.6261 -4.1857

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Energies

Energy Value Units
SCF Done: -860.073257725 Eh
Zero-point correction 0.184392 Eh
Thermal correction to Energy 0.205696 Eh
Thermal correction to Enthalpy 0.206641 Eh
Thermal correction to Gibbs Free Energy 0.132949 Eh
Sum of electronic and zero-point Energies -859.888866 Eh
Sum of electronic and thermal Energies -859.867561 Eh
Sum of electronic and thermal Enthalpies -859.866617 Eh
Sum of electronic and thermal Free Energies -859.940308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1225 4.2205 0.5882 5.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3094 -76.6424 -68.8376 13.0277 -2.6261 -4.1857

JOB |

Energies

Energy Value Units
SCF Done: -860.073257725 Eh

Energy Value Units
HF -860.0732577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1225 4.2205 0.5882 5.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3094 -76.6425 -68.8377 13.0277 -2.6261 -4.1857

JOB |

Energies

Energy Value Units
SCF Done: -860.073257725 Eh

Energy Value Units
HF -860.0732577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1225 4.2205 0.5882 5.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3094 -76.6425 -68.8377 13.0277 -2.6261 -4.1857

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113656851 Eh

Energy Value Units
HF -860.1136569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2249 4.3467 0.4542 6.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2159 -75.8306 -68.2768 12.6568 -2.6081 -4.1682

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