GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498158
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: -1012.99848899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 2.4728 0.9845 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621

JOB |

Energies

Energy Value Units
SCF Done: -1012.99848899 Eh
Zero-point correction 0.243500 Eh
Thermal correction to Energy 0.267808 Eh
Thermal correction to Enthalpy 0.268752 Eh
Thermal correction to Gibbs Free Energy 0.191052 Eh
Sum of electronic and zero-point Energies -1012.754989 Eh
Sum of electronic and thermal Energies -1012.730681 Eh
Sum of electronic and thermal Enthalpies -1012.729737 Eh
Sum of electronic and thermal Free Energies -1012.807437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 2.4728 0.9845 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621

JOB |

Energies

Energy Value Units
SCF Done: -1012.99848899 Eh

Energy Value Units
HF -1012.998489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 2.4728 0.9845 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621

JOB |

Energies

Energy Value Units
SCF Done: -1012.99848899 Eh

Energy Value Units
HF -1012.998489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 2.4728 0.9845 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04853885 Eh

Energy Value Units
HF -1013.0485389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4132 2.5441 0.8387 3.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2645 -84.3660 -75.0539 1.3350 2.1171 -5.0887

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