GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495710
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: -611.844638764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 -1.6240 3.4366 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276

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Energies

Energy Value Units
SCF Done: -611.844638764 Eh
Zero-point correction 0.195952 Eh
Thermal correction to Energy 0.216158 Eh
Thermal correction to Enthalpy 0.217102 Eh
Thermal correction to Gibbs Free Energy 0.148469 Eh
Sum of electronic and zero-point Energies -611.648687 Eh
Sum of electronic and thermal Energies -611.628481 Eh
Sum of electronic and thermal Enthalpies -611.627537 Eh
Sum of electronic and thermal Free Energies -611.696170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 -1.6240 3.4366 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276

JOB |

Energies

Energy Value Units
SCF Done: -611.844638764 Eh

Energy Value Units
HF -611.8446388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 -1.6240 3.4366 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276

JOB |

Energies

Energy Value Units
SCF Done: -611.844638764 Eh

Energy Value Units
HF -611.8446388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 -1.6240 3.4366 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3023 -40.7355 -65.8314 -4.6622 14.2217 7.6276

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866577024 Eh

Energy Value Units
HF -611.866577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0054 -1.5927 3.3064 4.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4226 -40.4824 -64.7810 -4.5484 13.4772 7.3507

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