GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498079
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: -1012.99302215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5892 0.2026 -0.3476 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400

JOB |

Energies

Energy Value Units
SCF Done: -1012.99302215 Eh
Zero-point correction 0.242077 Eh
Thermal correction to Energy 0.267238 Eh
Thermal correction to Enthalpy 0.268182 Eh
Thermal correction to Gibbs Free Energy 0.187649 Eh
Sum of electronic and zero-point Energies -1012.750946 Eh
Sum of electronic and thermal Energies -1012.725784 Eh
Sum of electronic and thermal Enthalpies -1012.724840 Eh
Sum of electronic and thermal Free Energies -1012.805373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5892 0.2026 -0.3476 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400

JOB |

Energies

Energy Value Units
SCF Done: -1012.99302215 Eh

Energy Value Units
HF -1012.9930221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5892 0.2026 -0.3476 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400

JOB |

Energies

Energy Value Units
SCF Done: -1012.99302215 Eh

Energy Value Units
HF -1012.9930221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5892 0.2026 -0.3476 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04361391 Eh

Energy Value Units
HF -1013.0436139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7085 0.0895 -0.3610 2.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7064 -68.2608 -83.5838 0.1703 -6.0085 -1.7056

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