GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495528
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: -707.068289718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 1.3776 0.1444 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6108 -50.9525 -56.7699 -9.5425 -1.9950 -6.6108

JOB |

Energies

Energy Value Units
SCF Done: -707.068289718 Eh
Zero-point correction 0.138097 Eh
Thermal correction to Energy 0.154135 Eh
Thermal correction to Enthalpy 0.155079 Eh
Thermal correction to Gibbs Free Energy 0.094352 Eh
Sum of electronic and zero-point Energies -706.930193 Eh
Sum of electronic and thermal Energies -706.914155 Eh
Sum of electronic and thermal Enthalpies -706.913211 Eh
Sum of electronic and thermal Free Energies -706.973938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 1.3776 0.1444 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6108 -50.9525 -56.7699 -9.5425 -1.9949 -6.6108

JOB |

Energies

Energy Value Units
SCF Done: -707.068289718 Eh

Energy Value Units
HF -707.0682897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 1.3776 0.1444 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6108 -50.9525 -56.7699 -9.5425 -1.9950 -6.6109

JOB |

Energies

Energy Value Units
SCF Done: -707.068289718 Eh

Energy Value Units
HF -707.0682897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 1.3776 0.1444 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6108 -50.9525 -56.7699 -9.5425 -1.9950 -6.6109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.108258450 Eh

Energy Value Units
HF -707.1082584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5718 1.4316 0.3033 1.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4203 -50.5480 -56.0925 -9.0184 -2.0157 -6.1308

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