GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495704
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: -611.845732052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 -0.1468 3.9782 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697

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Energies

Energy Value Units
SCF Done: -611.845732052 Eh
Zero-point correction 0.196273 Eh
Thermal correction to Energy 0.216288 Eh
Thermal correction to Enthalpy 0.217232 Eh
Thermal correction to Gibbs Free Energy 0.149379 Eh
Sum of electronic and zero-point Energies -611.649459 Eh
Sum of electronic and thermal Energies -611.629444 Eh
Sum of electronic and thermal Enthalpies -611.628500 Eh
Sum of electronic and thermal Free Energies -611.696353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 -0.1468 3.9782 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697

JOB |

Energies

Energy Value Units
SCF Done: -611.845732052 Eh

Energy Value Units
HF -611.8457321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 -0.1468 3.9782 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697

JOB |

Energies

Energy Value Units
SCF Done: -611.845732052 Eh

Energy Value Units
HF -611.8457321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 -0.1468 3.9782 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.867259246 Eh

Energy Value Units
HF -611.8672592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8663 -0.1400 3.8376 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7570 -45.7601 -63.0176 0.7948 -14.5923 7.5281

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