GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495758
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: -611.844959165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4715 0.4832 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182

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Energies

Energy Value Units
SCF Done: -611.844959165 Eh
Zero-point correction 0.195897 Eh
Thermal correction to Energy 0.216008 Eh
Thermal correction to Enthalpy 0.216952 Eh
Thermal correction to Gibbs Free Energy 0.148826 Eh
Sum of electronic and zero-point Energies -611.649062 Eh
Sum of electronic and thermal Energies -611.628951 Eh
Sum of electronic and thermal Enthalpies -611.628007 Eh
Sum of electronic and thermal Free Energies -611.696133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4715 0.4832 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182

JOB |

Energies

Energy Value Units
SCF Done: -611.844959165 Eh

Energy Value Units
HF -611.8449592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4715 0.4832 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182

JOB |

Energies

Energy Value Units
SCF Done: -611.844959165 Eh

Energy Value Units
HF -611.8449592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4715 0.4832 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4051 -44.3679 -67.0574 5.5787 -7.1461 0.6182

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866416299 Eh

Energy Value Units
HF -611.8664163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5268 -1.3850 0.5101 1.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1490 -44.0339 -66.0051 5.2342 -6.9221 0.6342

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