GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495752
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: -611.848328311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2950 1.3629 -5.9769 8.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646

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Energies

Energy Value Units
SCF Done: -611.848328311 Eh
Zero-point correction 0.196761 Eh
Thermal correction to Energy 0.216371 Eh
Thermal correction to Enthalpy 0.217315 Eh
Thermal correction to Gibbs Free Energy 0.151493 Eh
Sum of electronic and zero-point Energies -611.651567 Eh
Sum of electronic and thermal Energies -611.631957 Eh
Sum of electronic and thermal Enthalpies -611.631013 Eh
Sum of electronic and thermal Free Energies -611.696835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2950 1.3629 -5.9769 8.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646

JOB |

Energies

Energy Value Units
SCF Done: -611.848328311 Eh

Energy Value Units
HF -611.8483283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2950 1.3629 -5.9769 8.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646

JOB |

Energies

Energy Value Units
SCF Done: -611.848328311 Eh

Energy Value Units
HF -611.8483283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2950 1.3629 -5.9769 8.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4070 -52.1808 -76.0279 0.6207 0.4569 1.5646

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.869805565 Eh

Energy Value Units
HF -611.8698056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1185 1.3430 -5.7601 7.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4170 -51.5340 -74.6154 0.5824 0.4498 1.5233

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