GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495602
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: -707.070677467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 2.7835 1.6768 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0888

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Energies

Energy Value Units
SCF Done: -707.070677467 Eh
Zero-point correction 0.138954 Eh
Thermal correction to Energy 0.154802 Eh
Thermal correction to Enthalpy 0.155746 Eh
Thermal correction to Gibbs Free Energy 0.095370 Eh
Sum of electronic and zero-point Energies -706.931724 Eh
Sum of electronic and thermal Energies -706.915875 Eh
Sum of electronic and thermal Enthalpies -706.914931 Eh
Sum of electronic and thermal Free Energies -706.975308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 2.7835 1.6768 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0887

JOB |

Energies

Energy Value Units
SCF Done: -707.070677467 Eh

Energy Value Units
HF -707.0706775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 2.7835 1.6768 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0888

JOB |

Energies

Energy Value Units
SCF Done: -707.070677467 Eh

Energy Value Units
HF -707.0706775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 2.7835 1.6768 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0888

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.110733241 Eh

Energy Value Units
HF -707.1107332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5591 2.8495 1.6173 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9960 -48.0759 -55.8814 -2.7625 0.4217 -3.9298

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