GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496546
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.032926003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 0.5798 -0.2924 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605

JOB |

Energies

Energy Value Units
SCF Done: -860.032926003 Eh
Zero-point correction 0.190704 Eh
Thermal correction to Energy 0.210289 Eh
Thermal correction to Enthalpy 0.211233 Eh
Thermal correction to Gibbs Free Energy 0.143220 Eh
Sum of electronic and zero-point Energies -859.842222 Eh
Sum of electronic and thermal Energies -859.822637 Eh
Sum of electronic and thermal Enthalpies -859.821693 Eh
Sum of electronic and thermal Free Energies -859.889706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 0.5798 -0.2924 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605

JOB |

Energies

Energy Value Units
SCF Done: -860.032926003 Eh

Energy Value Units
HF -860.032926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 0.5798 -0.2924 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605

JOB |

Energies

Energy Value Units
SCF Done: -860.032926003 Eh

Energy Value Units
HF -860.032926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 0.5798 -0.2924 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.077090590 Eh

Energy Value Units
HF -860.0770906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3337 0.6020 -0.1649 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4783 -51.2143 -72.0685 1.7693 3.2323 -0.5174

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