GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495556
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: -707.066606806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 0.0542 4.0877 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713

JOB |

Energies

Energy Value Units
SCF Done: -707.066606806 Eh
Zero-point correction 0.138619 Eh
Thermal correction to Energy 0.154579 Eh
Thermal correction to Enthalpy 0.155523 Eh
Thermal correction to Gibbs Free Energy 0.094732 Eh
Sum of electronic and zero-point Energies -706.927988 Eh
Sum of electronic and thermal Energies -706.912028 Eh
Sum of electronic and thermal Enthalpies -706.911084 Eh
Sum of electronic and thermal Free Energies -706.971875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 0.0542 4.0877 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713

JOB |

Energies

Energy Value Units
SCF Done: -707.066606806 Eh

Energy Value Units
HF -707.0666068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 0.0542 4.0877 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713

JOB |

Energies

Energy Value Units
SCF Done: -707.066606806 Eh

Energy Value Units
HF -707.0666068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 0.0542 4.0877 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.106746573 Eh

Energy Value Units
HF -707.1067466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 0.2971 3.8908 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4086 -52.8948 -51.9557 5.9877 3.4993 1.8845

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