GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497989
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: -1013.04381270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1817 -0.4637 6.8212 8.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851

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Energies

Energy Value Units
SCF Done: -1013.04381270 Eh
Zero-point correction 0.234825 Eh
Thermal correction to Energy 0.260651 Eh
Thermal correction to Enthalpy 0.261595 Eh
Thermal correction to Gibbs Free Energy 0.180136 Eh
Sum of electronic and zero-point Energies -1012.808988 Eh
Sum of electronic and thermal Energies -1012.783162 Eh
Sum of electronic and thermal Enthalpies -1012.782218 Eh
Sum of electronic and thermal Free Energies -1012.863677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1817 -0.4637 6.8212 8.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851

JOB |

Energies

Energy Value Units
SCF Done: -1013.04381270 Eh

Energy Value Units
HF -1013.0438127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1817 -0.4637 6.8212 8.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851

JOB |

Energies

Energy Value Units
SCF Done: -1013.04381270 Eh

Energy Value Units
HF -1013.0438127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1817 -0.4637 6.8212 8.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.09028654 Eh

Energy Value Units
HF -1013.0902865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2539 -0.4193 6.7649 8.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7315 -82.8014 -94.4859 25.2891 -4.2029 18.3183

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