GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498050
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: -1012.99374656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5095 1.9591 -0.2827 5.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281

JOB |

Energies

Energy Value Units
SCF Done: -1012.99374656 Eh
Zero-point correction 0.243943 Eh
Thermal correction to Energy 0.268119 Eh
Thermal correction to Enthalpy 0.269063 Eh
Thermal correction to Gibbs Free Energy 0.191968 Eh
Sum of electronic and zero-point Energies -1012.749803 Eh
Sum of electronic and thermal Energies -1012.725628 Eh
Sum of electronic and thermal Enthalpies -1012.724684 Eh
Sum of electronic and thermal Free Energies -1012.801778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5095 1.9591 -0.2827 5.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281

JOB |

Energies

Energy Value Units
SCF Done: -1012.99374656 Eh

Energy Value Units
HF -1012.9937466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5095 1.9591 -0.2827 5.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281

JOB |

Energies

Energy Value Units
SCF Done: -1012.99374656 Eh

Energy Value Units
HF -1012.9937466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5095 1.9591 -0.2827 5.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5178 -72.2635 -87.6072 -3.4870 7.4770 -8.0281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04461398 Eh

Energy Value Units
HF -1013.044614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4022 2.0100 -0.2086 5.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4769 -71.6594 -86.5032 -2.9365 7.0396 -7.7197

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