GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495956
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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

JOB |

Energies

Energy Value Units
SCF Done: -936.558631933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8228 2.6740 4.9409 10.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8363 -68.6609 -79.0498 14.7303 0.5056 0.4240

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Energies

Energy Value Units
SCF Done: -936.558631933 Eh
Zero-point correction 0.209087 Eh
Thermal correction to Energy 0.233101 Eh
Thermal correction to Enthalpy 0.234045 Eh
Thermal correction to Gibbs Free Energy 0.155802 Eh
Sum of electronic and zero-point Energies -936.349545 Eh
Sum of electronic and thermal Energies -936.325531 Eh
Sum of electronic and thermal Enthalpies -936.324587 Eh
Sum of electronic and thermal Free Energies -936.402830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8228 2.6740 4.9409 10.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8362 -68.6609 -79.0498 14.7303 0.5056 0.4240

JOB |

Energies

Energy Value Units
SCF Done: -936.558631933 Eh

Energy Value Units
HF -936.5586319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8228 2.6740 4.9409 10.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8363 -68.6610 -79.0498 14.7303 0.5056 0.4240

JOB |

Energies

Energy Value Units
SCF Done: -936.558631933 Eh

Energy Value Units
HF -936.5586319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8228 2.6740 4.9409 10.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8363 -68.6610 -79.0498 14.7303 0.5056 0.4240

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602332906 Eh

Energy Value Units
HF -936.6023329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7697 2.7349 4.7270 10.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9008 -68.1541 -78.1773 14.7382 0.3375 0.3966

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