GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495512
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: -707.070025343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 2.0434 0.7713 2.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530

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Energies

Energy Value Units
SCF Done: -707.070025343 Eh
Zero-point correction 0.138893 Eh
Thermal correction to Energy 0.154811 Eh
Thermal correction to Enthalpy 0.155755 Eh
Thermal correction to Gibbs Free Energy 0.094990 Eh
Sum of electronic and zero-point Energies -706.931132 Eh
Sum of electronic and thermal Energies -706.915214 Eh
Sum of electronic and thermal Enthalpies -706.914270 Eh
Sum of electronic and thermal Free Energies -706.975035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 2.0434 0.7713 2.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530

JOB |

Energies

Energy Value Units
SCF Done: -707.070025343 Eh

Energy Value Units
HF -707.0700253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 2.0434 0.7713 2.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530

JOB |

Energies

Energy Value Units
SCF Done: -707.070025343 Eh

Energy Value Units
HF -707.0700253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 2.0434 0.7713 2.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.109800157 Eh

Energy Value Units
HF -707.1098002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4899 2.1870 0.8083 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1886 -50.6533 -60.0060 0.7268 3.5189 -5.1830

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