GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496568
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.030709338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2758 -1.3567 -2.4248 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2674 -73.7506 -63.8552 -19.5779 3.6750 -3.7458

JOB |

Energies

Energy Value Units
SCF Done: -860.030709338 Eh
Zero-point correction 0.189048 Eh
Thermal correction to Energy 0.209241 Eh
Thermal correction to Enthalpy 0.210185 Eh
Thermal correction to Gibbs Free Energy 0.140399 Eh
Sum of electronic and zero-point Energies -859.841661 Eh
Sum of electronic and thermal Energies -859.821469 Eh
Sum of electronic and thermal Enthalpies -859.820524 Eh
Sum of electronic and thermal Free Energies -859.890310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2759 -1.3567 -2.4248 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2674 -73.7506 -63.8553 -19.5779 3.6750 -3.7458

JOB |

Energies

Energy Value Units
SCF Done: -860.030709338 Eh

Energy Value Units
HF -860.0307093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2759 -1.3567 -2.4248 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2674 -73.7506 -63.8552 -19.5779 3.6750 -3.7458

JOB |

Energies

Energy Value Units
SCF Done: -860.030709338 Eh

Energy Value Units
HF -860.0307093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2759 -1.3567 -2.4248 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2674 -73.7506 -63.8552 -19.5779 3.6750 -3.7458

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.074860261 Eh

Energy Value Units
HF -860.0748603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3565 -1.0013 -2.2977 4.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0945 -72.6249 -63.3412 -18.7608 3.4250 -3.6427

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