GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498659
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: -783.549128208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 2.7703 -1.7309 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186

JOB |

Energies

Energy Value Units
SCF Done: -783.549128208 Eh
Zero-point correction 0.163927 Eh
Thermal correction to Energy 0.182597 Eh
Thermal correction to Enthalpy 0.183542 Eh
Thermal correction to Gibbs Free Energy 0.115854 Eh
Sum of electronic and zero-point Energies -783.385202 Eh
Sum of electronic and thermal Energies -783.366531 Eh
Sum of electronic and thermal Enthalpies -783.365587 Eh
Sum of electronic and thermal Free Energies -783.433274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 2.7703 -1.7309 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186

JOB |

Energies

Energy Value Units
SCF Done: -783.549128208 Eh

Energy Value Units
HF -783.5491282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 2.7703 -1.7309 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186

JOB |

Energies

Energy Value Units
SCF Done: -783.549128208 Eh

Energy Value Units
HF -783.5491282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 2.7703 -1.7309 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591795394 Eh

Energy Value Units
HF -783.5917954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5576 2.8277 -1.6524 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8339 -58.6073 -59.8274 0.6587 -3.2862 3.1616

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