GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498087
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1012.99471851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 -2.2772 4.5476 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033

JOB |

Energies

Energy Value Units
SCF Done: -1012.99471851 Eh
Zero-point correction 0.242639 Eh
Thermal correction to Energy 0.267393 Eh
Thermal correction to Enthalpy 0.268337 Eh
Thermal correction to Gibbs Free Energy 0.188361 Eh
Sum of electronic and zero-point Energies -1012.752080 Eh
Sum of electronic and thermal Energies -1012.727325 Eh
Sum of electronic and thermal Enthalpies -1012.726381 Eh
Sum of electronic and thermal Free Energies -1012.806358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 -2.2772 4.5476 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033

JOB |

Energies

Energy Value Units
SCF Done: -1012.99471851 Eh

Energy Value Units
HF -1012.9947185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 -2.2772 4.5476 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033

JOB |

Energies

Energy Value Units
SCF Done: -1012.99471851 Eh

Energy Value Units
HF -1012.9947185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 -2.2772 4.5476 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04480365 Eh

Energy Value Units
HF -1013.0448036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1524 -2.2938 4.2584 6.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6502 -81.3527 -70.6755 -10.9569 2.4567 5.0294

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