GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498631
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: -783.551983263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7667 -4.3076 0.3874 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463

JOB |

Energies

Energy Value Units
SCF Done: -783.551983263 Eh
Zero-point correction 0.164951 Eh
Thermal correction to Energy 0.183007 Eh
Thermal correction to Enthalpy 0.183951 Eh
Thermal correction to Gibbs Free Energy 0.118766 Eh
Sum of electronic and zero-point Energies -783.387032 Eh
Sum of electronic and thermal Energies -783.368976 Eh
Sum of electronic and thermal Enthalpies -783.368032 Eh
Sum of electronic and thermal Free Energies -783.433217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7667 -4.3076 0.3874 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463

JOB |

Energies

Energy Value Units
SCF Done: -783.551983263 Eh

Energy Value Units
HF -783.5519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7667 -4.3076 0.3874 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463

JOB |

Energies

Energy Value Units
SCF Done: -783.551983263 Eh

Energy Value Units
HF -783.5519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7667 -4.3076 0.3874 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.594570625 Eh

Energy Value Units
HF -783.5945706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8187 -4.2098 0.2836 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8982 -58.9781 -61.9341 1.2375 3.9336 -4.8759

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