GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495516
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: -707.070389036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6016 -2.7678 -0.3445 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002

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Energies

Energy Value Units
SCF Done: -707.070389036 Eh
Zero-point correction 0.139808 Eh
Thermal correction to Energy 0.155329 Eh
Thermal correction to Enthalpy 0.156273 Eh
Thermal correction to Gibbs Free Energy 0.096858 Eh
Sum of electronic and zero-point Energies -706.930581 Eh
Sum of electronic and thermal Energies -706.915060 Eh
Sum of electronic and thermal Enthalpies -706.914116 Eh
Sum of electronic and thermal Free Energies -706.973531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6016 -2.7678 -0.3445 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002

JOB |

Energies

Energy Value Units
SCF Done: -707.070389036 Eh

Energy Value Units
HF -707.070389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6016 -2.7678 -0.3445 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002

JOB |

Energies

Energy Value Units
SCF Done: -707.070389036 Eh

Energy Value Units
HF -707.070389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6016 -2.7678 -0.3445 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.109812540 Eh

Energy Value Units
HF -707.1098125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5596 -2.5692 -0.2298 6.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4252 -43.4806 -53.7432 -1.7241 -3.4248 0.8836

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