GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495544
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.067609754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 3.4785 -0.3798 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4497 -46.0426 -61.4624 8.2609 5.4012 -1.2730

JOB |

Energies

Energy Value Units
SCF Done: -707.067609754 Eh
Zero-point correction 0.137893 Eh
Thermal correction to Energy 0.154025 Eh
Thermal correction to Enthalpy 0.154969 Eh
Thermal correction to Gibbs Free Energy 0.094213 Eh
Sum of electronic and zero-point Energies -706.929717 Eh
Sum of electronic and thermal Energies -706.913585 Eh
Sum of electronic and thermal Enthalpies -706.912641 Eh
Sum of electronic and thermal Free Energies -706.973396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 3.4785 -0.3798 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4497 -46.0426 -61.4624 8.2608 5.4012 -1.2730

JOB |

Energies

Energy Value Units
SCF Done: -707.067609754 Eh

Energy Value Units
HF -707.0676098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 3.4785 -0.3798 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4497 -46.0426 -61.4624 8.2608 5.4012 -1.2730

JOB |

Energies

Energy Value Units
SCF Done: -707.067609754 Eh

Energy Value Units
HF -707.0676098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 3.4785 -0.3798 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4497 -46.0426 -61.4624 8.2608 5.4012 -1.2730

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107483659 Eh

Energy Value Units
HF -707.1074837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 3.3234 -0.1535 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2973 -46.0382 -60.4381 7.8422 5.1959 -1.1438

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