GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498132
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: -783.592979990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3619 1.5968 -1.5133 9.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996

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Energies

Energy Value Units
SCF Done: -783.592979990 Eh
Zero-point correction 0.160940 Eh
Thermal correction to Energy 0.179160 Eh
Thermal correction to Enthalpy 0.180104 Eh
Thermal correction to Gibbs Free Energy 0.114329 Eh
Sum of electronic and zero-point Energies -783.432040 Eh
Sum of electronic and thermal Energies -783.413820 Eh
Sum of electronic and thermal Enthalpies -783.412876 Eh
Sum of electronic and thermal Free Energies -783.478651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3619 1.5968 -1.5133 9.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996

JOB |

Energies

Energy Value Units
SCF Done: -783.592979990 Eh

Energy Value Units
HF -783.59298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3619 1.5968 -1.5133 9.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996

JOB |

Energies

Energy Value Units
SCF Done: -783.592979990 Eh

Energy Value Units
HF -783.59298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3619 1.5968 -1.5133 9.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9577 -50.5328 -66.5973 -7.6606 3.6284 8.7996

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.631751892 Eh

Energy Value Units
HF -783.6317519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3836 1.5267 -1.4998 9.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0088 -50.2342 -65.9366 -7.3384 3.4673 8.4052

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