GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498138
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: -783.588843695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0249 -1.4074 1.5963 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106

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Energies

Energy Value Units
SCF Done: -783.588843695 Eh
Zero-point correction 0.159081 Eh
Thermal correction to Energy 0.178274 Eh
Thermal correction to Enthalpy 0.179218 Eh
Thermal correction to Gibbs Free Energy 0.110582 Eh
Sum of electronic and zero-point Energies -783.429763 Eh
Sum of electronic and thermal Energies -783.410570 Eh
Sum of electronic and thermal Enthalpies -783.409625 Eh
Sum of electronic and thermal Free Energies -783.478261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0249 -1.4074 1.5963 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106

JOB |

Energies

Energy Value Units
SCF Done: -783.588843695 Eh

Energy Value Units
HF -783.5888437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0249 -1.4074 1.5963 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106

JOB |

Energies

Energy Value Units
SCF Done: -783.588843695 Eh

Energy Value Units
HF -783.5888437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0249 -1.4074 1.5963 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627783775 Eh

Energy Value Units
HF -783.6277838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8993 -1.1389 1.8215 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2907 -56.9719 -74.8613 -3.6784 -5.8838 0.3120

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