GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498633
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: -783.549732572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 -0.4222 0.0186 0.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476

JOB |

Energies

Energy Value Units
SCF Done: -783.549732572 Eh
Zero-point correction 0.163611 Eh
Thermal correction to Energy 0.182244 Eh
Thermal correction to Enthalpy 0.183188 Eh
Thermal correction to Gibbs Free Energy 0.115342 Eh
Sum of electronic and zero-point Energies -783.386122 Eh
Sum of electronic and thermal Energies -783.367488 Eh
Sum of electronic and thermal Enthalpies -783.366544 Eh
Sum of electronic and thermal Free Energies -783.434391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 -0.4222 0.0186 0.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476

JOB |

Energies

Energy Value Units
SCF Done: -783.549732572 Eh

Energy Value Units
HF -783.5497326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 -0.4222 0.0186 0.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476

JOB |

Energies

Energy Value Units
SCF Done: -783.549732572 Eh

Energy Value Units
HF -783.5497326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 -0.4222 0.0186 0.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592752146 Eh

Energy Value Units
HF -783.5927521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -0.5809 0.1223 0.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8964 -57.3074 -61.3020 1.9747 -3.1974 7.6483

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