GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495694
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16O8
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: -611.845000834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -1.3936 3.3643 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389

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Energies

Energy Value Units
SCF Done: -611.845000834 Eh
Zero-point correction 0.196267 Eh
Thermal correction to Energy 0.216284 Eh
Thermal correction to Enthalpy 0.217228 Eh
Thermal correction to Gibbs Free Energy 0.149236 Eh
Sum of electronic and zero-point Energies -611.648733 Eh
Sum of electronic and thermal Energies -611.628717 Eh
Sum of electronic and thermal Enthalpies -611.627773 Eh
Sum of electronic and thermal Free Energies -611.695765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -1.3936 3.3643 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389

JOB |

Energies

Energy Value Units
SCF Done: -611.845000834 Eh

Energy Value Units
HF -611.8450008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -1.3936 3.3643 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389

JOB |

Energies

Energy Value Units
SCF Done: -611.845000834 Eh

Energy Value Units
HF -611.8450008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -1.3936 3.3643 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866736756 Eh

Energy Value Units
HF -611.8667368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 -1.3645 3.2447 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6929 -45.2339 -61.6189 -2.6492 14.3878 9.6070

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