GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496548
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: -860.032926152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2174 0.5838 -0.3020 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4386 -51.2863 -73.0327 -1.5862 -3.4790 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -860.032926152 Eh
Zero-point correction 0.190697 Eh
Thermal correction to Energy 0.210288 Eh
Thermal correction to Enthalpy 0.211232 Eh
Thermal correction to Gibbs Free Energy 0.143197 Eh
Sum of electronic and zero-point Energies -859.842229 Eh
Sum of electronic and thermal Energies -859.822638 Eh
Sum of electronic and thermal Enthalpies -859.821694 Eh
Sum of electronic and thermal Free Energies -859.889729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2174 0.5838 -0.3020 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4386 -51.2863 -73.0327 -1.5862 -3.4790 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -860.032926152 Eh

Energy Value Units
HF -860.0329262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2174 0.5838 -0.3020 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4386 -51.2863 -73.0327 -1.5863 -3.4790 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -860.032926152 Eh

Energy Value Units
HF -860.0329262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2174 0.5838 -0.3020 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4386 -51.2863 -73.0327 -1.5863 -3.4790 -0.4617

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.077087746 Eh

Energy Value Units
HF -860.0770877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3389 0.6066 -0.1740 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4553 -51.2171 -72.0744 -1.8037 -3.2280 -0.5179

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