GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498613
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: -783.549731202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 2.3653 1.2065 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884

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Energies

Energy Value Units
SCF Done: -783.549731202 Eh
Zero-point correction 0.163486 Eh
Thermal correction to Energy 0.182122 Eh
Thermal correction to Enthalpy 0.183066 Eh
Thermal correction to Gibbs Free Energy 0.116017 Eh
Sum of electronic and zero-point Energies -783.386245 Eh
Sum of electronic and thermal Energies -783.367610 Eh
Sum of electronic and thermal Enthalpies -783.366665 Eh
Sum of electronic and thermal Free Energies -783.433715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 2.3653 1.2065 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884

JOB |

Energies

Energy Value Units
SCF Done: -783.549731202 Eh

Energy Value Units
HF -783.5497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 2.3653 1.2065 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884

JOB |

Energies

Energy Value Units
SCF Done: -783.549731202 Eh

Energy Value Units
HF -783.5497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 2.3653 1.2065 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592686559 Eh

Energy Value Units
HF -783.5926866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7161 2.3658 0.9905 2.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9304 -60.4898 -56.1616 6.2663 -3.8444 3.1793

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