GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497959
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: -1013.04054382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5685 -1.6145 2.0067 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332

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Energies

Energy Value Units
SCF Done: -1013.04054382 Eh
Zero-point correction 0.234527 Eh
Thermal correction to Energy 0.260863 Eh
Thermal correction to Enthalpy 0.261807 Eh
Thermal correction to Gibbs Free Energy 0.178857 Eh
Sum of electronic and zero-point Energies -1012.806016 Eh
Sum of electronic and thermal Energies -1012.779681 Eh
Sum of electronic and thermal Enthalpies -1012.778737 Eh
Sum of electronic and thermal Free Energies -1012.861686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5685 -1.6145 2.0066 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332

JOB |

Energies

Energy Value Units
SCF Done: -1013.04054382 Eh

Energy Value Units
HF -1013.0405438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5685 -1.6145 2.0066 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332

JOB |

Energies

Energy Value Units
SCF Done: -1013.04054382 Eh

Energy Value Units
HF -1013.0405438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5685 -1.6145 2.0066 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08716370 Eh

Energy Value Units
HF -1013.0871637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7510 -1.3997 2.0754 4.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0763 -94.7457 -83.9312 -11.1553 -11.3158 -25.3252

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