GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496554
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.031892880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 1.6445 0.4051 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113

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Energies

Energy Value Units
SCF Done: -860.031892880 Eh
Zero-point correction 0.190881 Eh
Thermal correction to Energy 0.210307 Eh
Thermal correction to Enthalpy 0.211251 Eh
Thermal correction to Gibbs Free Energy 0.143822 Eh
Sum of electronic and zero-point Energies -859.841012 Eh
Sum of electronic and thermal Energies -859.821586 Eh
Sum of electronic and thermal Enthalpies -859.820642 Eh
Sum of electronic and thermal Free Energies -859.888071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 1.6445 0.4051 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113

JOB |

Energies

Energy Value Units
SCF Done: -860.031892880 Eh

Energy Value Units
HF -860.0318929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 1.6445 0.4051 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113

JOB |

Energies

Energy Value Units
SCF Done: -860.031892880 Eh

Energy Value Units
HF -860.0318929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 1.6445 0.4051 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076444035 Eh

Energy Value Units
HF -860.076444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1273 1.8164 0.3006 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0095 -79.6810 -52.2714 9.3660 3.3578 9.5487

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