GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495760
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: -611.844959636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4763 0.4911 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054

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Energies

Energy Value Units
SCF Done: -611.844959636 Eh
Zero-point correction 0.195902 Eh
Thermal correction to Energy 0.216007 Eh
Thermal correction to Enthalpy 0.216951 Eh
Thermal correction to Gibbs Free Energy 0.148834 Eh
Sum of electronic and zero-point Energies -611.649057 Eh
Sum of electronic and thermal Energies -611.628952 Eh
Sum of electronic and thermal Enthalpies -611.628008 Eh
Sum of electronic and thermal Free Energies -611.696126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4763 0.4911 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054

JOB |

Energies

Energy Value Units
SCF Done: -611.844959636 Eh

Energy Value Units
HF -611.8449596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4763 0.4911 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054

JOB |

Energies

Energy Value Units
SCF Done: -611.844959636 Eh

Energy Value Units
HF -611.8449596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -1.4763 0.4911 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4121 -44.3668 -67.0705 5.5660 -7.1403 0.6054

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.866417885 Eh

Energy Value Units
HF -611.8664179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 -1.3898 0.5176 1.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1566 -44.0325 -66.0176 5.2217 -6.9165 0.6218

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