GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495730
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: -936.513794378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9939 1.2555 1.5434 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424

JOB |

Energies

Energy Value Units
SCF Done: -936.513794378 Eh
Zero-point correction 0.216347 Eh
Thermal correction to Energy 0.238886 Eh
Thermal correction to Enthalpy 0.239830 Eh
Thermal correction to Gibbs Free Energy 0.165673 Eh
Sum of electronic and zero-point Energies -936.297448 Eh
Sum of electronic and thermal Energies -936.274909 Eh
Sum of electronic and thermal Enthalpies -936.273965 Eh
Sum of electronic and thermal Free Energies -936.348121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9939 1.2555 1.5434 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424

JOB |

Energies

Energy Value Units
SCF Done: -936.513794378 Eh

Energy Value Units
HF -936.5137944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9939 1.2555 1.5434 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424

JOB |

Energies

Energy Value Units
SCF Done: -936.513794378 Eh

Energy Value Units
HF -936.5137944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9939 1.2555 1.5434 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.561465900 Eh

Energy Value Units
HF -936.5614659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0182 1.3791 1.3339 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0624 -70.2014 -76.5892 -10.0935 5.7083 -1.3033

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