GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498093
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: -1012.99666528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9901 -0.0486 2.6144 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5271 -82.5089 -80.4764 -7.4047 -4.5443 0.9245

JOB |

Energies

Energy Value Units
SCF Done: -1012.99666528 Eh
Zero-point correction 0.242159 Eh
Thermal correction to Energy 0.266916 Eh
Thermal correction to Enthalpy 0.267860 Eh
Thermal correction to Gibbs Free Energy 0.188814 Eh
Sum of electronic and zero-point Energies -1012.754506 Eh
Sum of electronic and thermal Energies -1012.729749 Eh
Sum of electronic and thermal Enthalpies -1012.728805 Eh
Sum of electronic and thermal Free Energies -1012.807851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9901 -0.0486 2.6144 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5271 -82.5089 -80.4764 -7.4047 -4.5443 0.9245

JOB |

Energies

Energy Value Units
SCF Done: -1012.99666528 Eh

Energy Value Units
HF -1012.9966653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9901 -0.0486 2.6144 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5271 -82.5089 -80.4764 -7.4047 -4.5442 0.9245

JOB |

Energies

Energy Value Units
SCF Done: -1012.99666528 Eh

Energy Value Units
HF -1012.9966653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9901 -0.0486 2.6144 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5271 -82.5089 -80.4764 -7.4047 -4.5442 0.9245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04745236 Eh

Energy Value Units
HF -1013.0474524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0076 0.1035 2.3897 3.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4934 -81.5030 -79.6328 -7.2609 -4.3079 0.9841

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