GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498107
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: -1012.99143626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3833 -0.4665 -1.3661 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0320 -86.7886 -90.5067 10.2386 11.1317 -5.4106

JOB |

Energies

Energy Value Units
SCF Done: -1012.99143626 Eh
Zero-point correction 0.242101 Eh
Thermal correction to Energy 0.267250 Eh
Thermal correction to Enthalpy 0.268194 Eh
Thermal correction to Gibbs Free Energy 0.187729 Eh
Sum of electronic and zero-point Energies -1012.749335 Eh
Sum of electronic and thermal Energies -1012.724186 Eh
Sum of electronic and thermal Enthalpies -1012.723242 Eh
Sum of electronic and thermal Free Energies -1012.803707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3833 -0.4664 -1.3661 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0320 -86.7886 -90.5067 10.2386 11.1317 -5.4106

JOB |

Energies

Energy Value Units
SCF Done: -1012.99143626 Eh

Energy Value Units
HF -1012.9914363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3833 -0.4664 -1.3661 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0320 -86.7886 -90.5068 10.2386 11.1317 -5.4106

JOB |

Energies

Energy Value Units
SCF Done: -1012.99143626 Eh

Energy Value Units
HF -1012.9914363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3833 -0.4664 -1.3661 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0320 -86.7886 -90.5068 10.2386 11.1317 -5.4106

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04265928 Eh

Energy Value Units
HF -1013.0426593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2426 -0.3013 -1.1709 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2472 -85.5880 -89.2715 9.8856 10.5302 -5.2142

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