GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495708
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: -611.845232931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4948 -1.8753 0.2835 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177

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Energies

Energy Value Units
SCF Done: -611.845232931 Eh
Zero-point correction 0.195505 Eh
Thermal correction to Energy 0.215842 Eh
Thermal correction to Enthalpy 0.216786 Eh
Thermal correction to Gibbs Free Energy 0.147886 Eh
Sum of electronic and zero-point Energies -611.649727 Eh
Sum of electronic and thermal Energies -611.629391 Eh
Sum of electronic and thermal Enthalpies -611.628447 Eh
Sum of electronic and thermal Free Energies -611.697347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4948 -1.8753 0.2835 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177

JOB |

Energies

Energy Value Units
SCF Done: -611.845232931 Eh

Energy Value Units
HF -611.8452329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4948 -1.8753 0.2835 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177

JOB |

Energies

Energy Value Units
SCF Done: -611.845232931 Eh

Energy Value Units
HF -611.8452329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4948 -1.8753 0.2835 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866711624 Eh

Energy Value Units
HF -611.8667116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3900 -1.7993 0.2427 3.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3950 -57.4307 -52.3040 -4.7526 4.2965 3.3721

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