GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496566
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: -860.032226400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1546 -1.5798 1.4613 3.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793

JOB |

Energies

Energy Value Units
SCF Done: -860.032226400 Eh
Zero-point correction 0.191134 Eh
Thermal correction to Energy 0.210622 Eh
Thermal correction to Enthalpy 0.211566 Eh
Thermal correction to Gibbs Free Energy 0.143587 Eh
Sum of electronic and zero-point Energies -859.841093 Eh
Sum of electronic and thermal Energies -859.821604 Eh
Sum of electronic and thermal Enthalpies -859.820660 Eh
Sum of electronic and thermal Free Energies -859.888639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1546 -1.5798 1.4613 3.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793

JOB |

Energies

Energy Value Units
SCF Done: -860.032226400 Eh

Energy Value Units
HF -860.0322264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1546 -1.5798 1.4613 3.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793

JOB |

Energies

Energy Value Units
SCF Done: -860.032226400 Eh

Energy Value Units
HF -860.0322264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1546 -1.5798 1.4613 3.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0640 -64.1406 -70.4181 13.4524 -3.7573 -6.3793

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076775065 Eh

Energy Value Units
HF -860.0767751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2731 -1.3618 1.3336 3.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4038 -63.4570 -69.3735 12.7497 -3.4186 -6.1943

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