GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498661
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: -783.548563203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 0.3043 -1.8858 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8823 -47.0966 -65.7520 1.0052 3.3893 -1.8253

JOB |

Energies

Energy Value Units
SCF Done: -783.548563203 Eh
Zero-point correction 0.164001 Eh
Thermal correction to Energy 0.182481 Eh
Thermal correction to Enthalpy 0.183426 Eh
Thermal correction to Gibbs Free Energy 0.117145 Eh
Sum of electronic and zero-point Energies -783.384562 Eh
Sum of electronic and thermal Energies -783.366082 Eh
Sum of electronic and thermal Enthalpies -783.365138 Eh
Sum of electronic and thermal Free Energies -783.431418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 0.3043 -1.8858 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8823 -47.0966 -65.7520 1.0052 3.3893 -1.8253

JOB |

Energies

Energy Value Units
SCF Done: -783.548563203 Eh

Energy Value Units
HF -783.5485632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 0.3043 -1.8858 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8823 -47.0965 -65.7520 1.0052 3.3893 -1.8253

JOB |

Energies

Energy Value Units
SCF Done: -783.548563203 Eh

Energy Value Units
HF -783.5485632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 0.3043 -1.8858 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8823 -47.0965 -65.7520 1.0052 3.3893 -1.8253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591370613 Eh

Energy Value Units
HF -783.5913706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4311 0.4388 -1.9919 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6397 -47.1361 -65.0329 0.9324 3.1913 -1.6858

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