GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499064
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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: -630.586823596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2105 3.1852 -0.6346 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367

JOB |

Energies

Energy Value Units
SCF Done: -630.586823596 Eh
Zero-point correction 0.113249 Eh
Thermal correction to Energy 0.126443 Eh
Thermal correction to Enthalpy 0.127387 Eh
Thermal correction to Gibbs Free Energy 0.072907 Eh
Sum of electronic and zero-point Energies -630.473574 Eh
Sum of electronic and thermal Energies -630.460381 Eh
Sum of electronic and thermal Enthalpies -630.459436 Eh
Sum of electronic and thermal Free Energies -630.513916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2105 3.1852 -0.6346 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367

JOB |

Energies

Energy Value Units
SCF Done: -630.586823596 Eh

Energy Value Units
HF -630.5868236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2105 3.1852 -0.6346 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367

JOB |

Energies

Energy Value Units
SCF Done: -630.586823596 Eh

Energy Value Units
HF -630.5868236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2105 3.1852 -0.6346 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -630.623252284 Eh

Energy Value Units
HF -630.6232523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 3.1571 -0.6262 4.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1518 -42.5700 -45.1861 1.4512 -0.9134 -1.4958

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