GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498103
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: -1012.99547528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3583 4.3820 2.9768 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3445 -61.7834 -88.9411 10.9360 -6.9694 0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1012.99547528 Eh
Zero-point correction 0.242871 Eh
Thermal correction to Energy 0.267590 Eh
Thermal correction to Enthalpy 0.268534 Eh
Thermal correction to Gibbs Free Energy 0.188603 Eh
Sum of electronic and zero-point Energies -1012.752604 Eh
Sum of electronic and thermal Energies -1012.727885 Eh
Sum of electronic and thermal Enthalpies -1012.726941 Eh
Sum of electronic and thermal Free Energies -1012.806872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3583 4.3820 2.9768 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3445 -61.7834 -88.9410 10.9360 -6.9694 0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1012.99547528 Eh

Energy Value Units
HF -1012.9954753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3583 4.3820 2.9768 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3445 -61.7834 -88.9411 10.9360 -6.9694 0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1012.99547528 Eh

Energy Value Units
HF -1012.9954753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3583 4.3820 2.9768 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3445 -61.7834 -88.9411 10.9360 -6.9694 0.3495

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04612306 Eh

Energy Value Units
HF -1013.0461231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3160 4.2661 2.6773 6.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4117 -61.7675 -87.6704 10.7960 -6.6360 0.5251

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