GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.515100171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4661 0.7250 1.7291 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072

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Energies

Energy Value Units
SCF Done: -936.515100171 Eh
Zero-point correction 0.217008 Eh
Thermal correction to Energy 0.239316 Eh
Thermal correction to Enthalpy 0.240260 Eh
Thermal correction to Gibbs Free Energy 0.166466 Eh
Sum of electronic and zero-point Energies -936.298092 Eh
Sum of electronic and thermal Energies -936.275784 Eh
Sum of electronic and thermal Enthalpies -936.274840 Eh
Sum of electronic and thermal Free Energies -936.348634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4661 0.7250 1.7291 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072

JOB |

Energies

Energy Value Units
SCF Done: -936.515100171 Eh

Energy Value Units
HF -936.5151002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4661 0.7250 1.7291 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072

JOB |

Energies

Energy Value Units
SCF Done: -936.515100171 Eh

Energy Value Units
HF -936.5151002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4661 0.7250 1.7291 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.562776909 Eh

Energy Value Units
HF -936.5627769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4121 0.8042 1.7909 3.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0250 -63.4776 -76.4930 -2.0576 0.0221 -6.1375

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