GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498611
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

JOB |

Energies

Energy Value Units
SCF Done: -783.549731237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 2.3639 1.2033 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5905 -61.0068 -56.5126 -6.6190 4.0859 3.4010

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Energies

Energy Value Units
SCF Done: -783.549731237 Eh
Zero-point correction 0.163483 Eh
Thermal correction to Energy 0.182122 Eh
Thermal correction to Enthalpy 0.183066 Eh
Thermal correction to Gibbs Free Energy 0.116003 Eh
Sum of electronic and zero-point Energies -783.386248 Eh
Sum of electronic and thermal Energies -783.367609 Eh
Sum of electronic and thermal Enthalpies -783.366665 Eh
Sum of electronic and thermal Free Energies -783.433728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 2.3639 1.2033 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5905 -61.0068 -56.5126 -6.6190 4.0859 3.4010

JOB |

Energies

Energy Value Units
SCF Done: -783.549731237 Eh

Energy Value Units
HF -783.5497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 2.3639 1.2033 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5905 -61.0068 -56.5126 -6.6190 4.0858 3.4010

JOB |

Energies

Energy Value Units
SCF Done: -783.549731237 Eh

Energy Value Units
HF -783.5497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 2.3639 1.2033 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5905 -61.0068 -56.5126 -6.6190 4.0858 3.4010

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592686016 Eh

Energy Value Units
HF -783.592686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 2.3645 0.9872 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9145 -60.4855 -56.1636 -6.2671 3.8369 3.1912

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