GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496580
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: -860.031318474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1105 1.2268 0.8218 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877

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Energies

Energy Value Units
SCF Done: -860.031318474 Eh
Zero-point correction 0.190773 Eh
Thermal correction to Energy 0.210583 Eh
Thermal correction to Enthalpy 0.211527 Eh
Thermal correction to Gibbs Free Energy 0.143114 Eh
Sum of electronic and zero-point Energies -859.840545 Eh
Sum of electronic and thermal Energies -859.820735 Eh
Sum of electronic and thermal Enthalpies -859.819791 Eh
Sum of electronic and thermal Free Energies -859.888205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1105 1.2268 0.8218 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877

JOB |

Energies

Energy Value Units
SCF Done: -860.031318474 Eh

Energy Value Units
HF -860.0313185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1105 1.2268 0.8218 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877

JOB |

Energies

Energy Value Units
SCF Done: -860.031318474 Eh

Energy Value Units
HF -860.0313185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1105 1.2268 0.8218 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9869 -68.0698 -71.8855 13.5972 -6.1663 3.4877

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.075338486 Eh

Energy Value Units
HF -860.0753385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1428 0.9950 0.8569 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0943 -66.9915 -71.0551 12.8951 -5.9157 3.3155

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