GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498001
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.04335853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5070 4.7951 -2.3690 8.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015

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Energies

Energy Value Units
SCF Done: -1013.04335853 Eh
Zero-point correction 0.235732 Eh
Thermal correction to Energy 0.261285 Eh
Thermal correction to Enthalpy 0.262230 Eh
Thermal correction to Gibbs Free Energy 0.181677 Eh
Sum of electronic and zero-point Energies -1012.807626 Eh
Sum of electronic and thermal Energies -1012.782073 Eh
Sum of electronic and thermal Enthalpies -1012.781129 Eh
Sum of electronic and thermal Free Energies -1012.861682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5070 4.7951 -2.3690 8.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015

JOB |

Energies

Energy Value Units
SCF Done: -1013.04335853 Eh

Energy Value Units
HF -1013.0433585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5070 4.7951 -2.3690 8.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015

JOB |

Energies

Energy Value Units
SCF Done: -1013.04335853 Eh

Energy Value Units
HF -1013.0433585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5070 4.7951 -2.3690 8.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08985430 Eh

Energy Value Units
HF -1013.0898543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5774 4.7215 -2.3785 8.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4370 -90.2382 -74.3776 4.1592 13.2233 7.6692

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