GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495746
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

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Energies

Energy Value Units
SCF Done: -611.844673489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 2.7535 -0.4659 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8627 -63.5171 -36.6425 -8.7069 -8.3746 6.1880

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Energies

Energy Value Units
SCF Done: -611.844673489 Eh
Zero-point correction 0.195744 Eh
Thermal correction to Energy 0.215966 Eh
Thermal correction to Enthalpy 0.216910 Eh
Thermal correction to Gibbs Free Energy 0.148474 Eh
Sum of electronic and zero-point Energies -611.648929 Eh
Sum of electronic and thermal Energies -611.628707 Eh
Sum of electronic and thermal Enthalpies -611.627763 Eh
Sum of electronic and thermal Free Energies -611.696200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 2.7535 -0.4659 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8627 -63.5171 -36.6425 -8.7070 -8.3746 6.1880

JOB |

Energies

Energy Value Units
SCF Done: -611.844673489 Eh

Energy Value Units
HF -611.8446735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 2.7535 -0.4659 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8627 -63.5171 -36.6425 -8.7069 -8.3746 6.1880

JOB |

Energies

Energy Value Units
SCF Done: -611.844673489 Eh

Energy Value Units
HF -611.8446735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 2.7535 -0.4659 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8627 -63.5171 -36.6425 -8.7069 -8.3746 6.1880

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866279603 Eh

Energy Value Units
HF -611.8662796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 2.6830 -0.3927 2.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9549 -62.5303 -36.5085 -8.4176 -8.1706 6.0308

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