GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495550
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: -707.068897045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 2.2895 2.5133 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200

JOB |

Energies

Energy Value Units
SCF Done: -707.068897045 Eh
Zero-point correction 0.138655 Eh
Thermal correction to Energy 0.154765 Eh
Thermal correction to Enthalpy 0.155710 Eh
Thermal correction to Gibbs Free Energy 0.094294 Eh
Sum of electronic and zero-point Energies -706.930242 Eh
Sum of electronic and thermal Energies -706.914132 Eh
Sum of electronic and thermal Enthalpies -706.913187 Eh
Sum of electronic and thermal Free Energies -706.974603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 2.2895 2.5133 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200

JOB |

Energies

Energy Value Units
SCF Done: -707.068897045 Eh

Energy Value Units
HF -707.068897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 2.2895 2.5133 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200

JOB |

Energies

Energy Value Units
SCF Done: -707.068897045 Eh

Energy Value Units
HF -707.068897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 2.2895 2.5133 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5205 -50.6120 -57.7401 -4.7925 6.8564 0.2200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.108889612 Eh

Energy Value Units
HF -707.1088896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5982 2.3869 2.3309 3.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1782 -50.2583 -57.1562 -4.5230 6.4409 0.1455

Report data Creative Commons License
This HTML file Creative Commons License