GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498034
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: -1012.99167223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9971 2.8610 1.9335 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672

JOB |

Energies

Energy Value Units
SCF Done: -1012.99167223 Eh
Zero-point correction 0.242357 Eh
Thermal correction to Energy 0.267551 Eh
Thermal correction to Enthalpy 0.268495 Eh
Thermal correction to Gibbs Free Energy 0.186812 Eh
Sum of electronic and zero-point Energies -1012.749315 Eh
Sum of electronic and thermal Energies -1012.724121 Eh
Sum of electronic and thermal Enthalpies -1012.723177 Eh
Sum of electronic and thermal Free Energies -1012.804860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9971 2.8610 1.9335 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672

JOB |

Energies

Energy Value Units
SCF Done: -1012.99167223 Eh

Energy Value Units
HF -1012.9916722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9971 2.8610 1.9335 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672

JOB |

Energies

Energy Value Units
SCF Done: -1012.99167223 Eh

Energy Value Units
HF -1012.9916722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9971 2.8610 1.9335 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9190 -70.3409 -88.9609 20.0870 -14.9984 3.5672

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04205560 Eh

Energy Value Units
HF -1013.0420556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8536 2.8889 1.9083 4.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4959 -70.3480 -87.7438 19.2470 -14.1486 3.2383

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