GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498599
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: -783.549938209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7215 -0.7952 1.8890 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478

JOB |

Energies

Energy Value Units
SCF Done: -783.549938209 Eh
Zero-point correction 0.164475 Eh
Thermal correction to Energy 0.182702 Eh
Thermal correction to Enthalpy 0.183646 Eh
Thermal correction to Gibbs Free Energy 0.118454 Eh
Sum of electronic and zero-point Energies -783.385463 Eh
Sum of electronic and thermal Energies -783.367236 Eh
Sum of electronic and thermal Enthalpies -783.366292 Eh
Sum of electronic and thermal Free Energies -783.431484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7215 -0.7952 1.8890 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478

JOB |

Energies

Energy Value Units
SCF Done: -783.549938209 Eh

Energy Value Units
HF -783.5499382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7215 -0.7952 1.8890 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478

JOB |

Energies

Energy Value Units
SCF Done: -783.549938209 Eh

Energy Value Units
HF -783.5499382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7215 -0.7952 1.8890 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592293395 Eh

Energy Value Units
HF -783.5922934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6613 -0.5642 1.7253 5.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8229 -64.8673 -58.2557 8.1217 -3.3680 -1.5098

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