GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495478
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -707.106852292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 4.5840 -0.7654 4.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212

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Energies

Energy Value Units
SCF Done: -707.106852292 Eh
Zero-point correction 0.134917 Eh
Thermal correction to Energy 0.151279 Eh
Thermal correction to Enthalpy 0.152223 Eh
Thermal correction to Gibbs Free Energy 0.090446 Eh
Sum of electronic and zero-point Energies -706.971935 Eh
Sum of electronic and thermal Energies -706.955573 Eh
Sum of electronic and thermal Enthalpies -706.954629 Eh
Sum of electronic and thermal Free Energies -707.016407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 4.5840 -0.7654 4.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212

JOB |

Energies

Energy Value Units
SCF Done: -707.106852292 Eh

Energy Value Units
HF -707.1068523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 4.5840 -0.7654 4.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212

JOB |

Energies

Energy Value Units
SCF Done: -707.106852292 Eh

Energy Value Units
HF -707.1068523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 4.5840 -0.7654 4.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143211404 Eh

Energy Value Units
HF -707.1432114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 4.6656 -0.7611 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0511 -54.5975 -57.2146 0.0182 -0.0036 10.5106

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