GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496450
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: -860.073281927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 3.6165 -0.2212 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377

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Energies

Energy Value Units
SCF Done: -860.073281927 Eh
Zero-point correction 0.184830 Eh
Thermal correction to Energy 0.205885 Eh
Thermal correction to Enthalpy 0.206830 Eh
Thermal correction to Gibbs Free Energy 0.134098 Eh
Sum of electronic and zero-point Energies -859.888452 Eh
Sum of electronic and thermal Energies -859.867397 Eh
Sum of electronic and thermal Enthalpies -859.866452 Eh
Sum of electronic and thermal Free Energies -859.939183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 3.6165 -0.2212 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377

JOB |

Energies

Energy Value Units
SCF Done: -860.073281927 Eh

Energy Value Units
HF -860.0732819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 3.6165 -0.2212 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377

JOB |

Energies

Energy Value Units
SCF Done: -860.073281927 Eh

Energy Value Units
HF -860.0732819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 3.6165 -0.2212 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1506 -74.1886 -59.8273 5.4272 -13.0530 -6.2377

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.114131677 Eh

Energy Value Units
HF -860.1141317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3895 3.9443 -0.2384 3.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8785 -73.2356 -59.4564 5.0619 -12.4422 -5.9752

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