GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498202
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.588308631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8828 2.0455 1.8079 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883

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Energies

Energy Value Units
SCF Done: -783.588308631 Eh
Zero-point correction 0.159526 Eh
Thermal correction to Energy 0.178626 Eh
Thermal correction to Enthalpy 0.179570 Eh
Thermal correction to Gibbs Free Energy 0.110906 Eh
Sum of electronic and zero-point Energies -783.428783 Eh
Sum of electronic and thermal Energies -783.409683 Eh
Sum of electronic and thermal Enthalpies -783.408739 Eh
Sum of electronic and thermal Free Energies -783.477402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8828 2.0455 1.8079 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883

JOB |

Energies

Energy Value Units
SCF Done: -783.588308631 Eh

Energy Value Units
HF -783.5883086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8828 2.0455 1.8079 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883

JOB |

Energies

Energy Value Units
SCF Done: -783.588308631 Eh

Energy Value Units
HF -783.5883086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8828 2.0455 1.8079 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1209 -66.6698 -65.5458 4.8640 0.0572 -7.2883

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627365409 Eh

Energy Value Units
HF -783.6273654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7377 2.2592 1.8101 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5750 -65.9335 -64.8115 4.4430 -0.0277 -7.0985

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