GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495702
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

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Energies

Energy Value Units
SCF Done: -611.849210909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -0.0048 -0.0106 0.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0671 -49.0580 -62.1526 0.0507 0.1382 0.2280

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Energies

Energy Value Units
SCF Done: -611.849210909 Eh
Zero-point correction 0.196567 Eh
Thermal correction to Energy 0.216234 Eh
Thermal correction to Enthalpy 0.217178 Eh
Thermal correction to Gibbs Free Energy 0.151158 Eh
Sum of electronic and zero-point Energies -611.652644 Eh
Sum of electronic and thermal Energies -611.632977 Eh
Sum of electronic and thermal Enthalpies -611.632033 Eh
Sum of electronic and thermal Free Energies -611.698053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -0.0048 -0.0106 0.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0671 -49.0580 -62.1526 0.0507 0.1382 0.2280

JOB |

Energies

Energy Value Units
SCF Done: -611.849210909 Eh

Energy Value Units
HF -611.8492109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -0.0048 -0.0107 0.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0671 -49.0580 -62.1527 0.0507 0.1382 0.2280

JOB |

Energies

Energy Value Units
SCF Done: -611.849210909 Eh

Energy Value Units
HF -611.8492109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -0.0048 -0.0107 0.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0671 -49.0580 -62.1527 0.0507 0.1382 0.2280

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.870677820 Eh

Energy Value Units
HF -611.8706778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -0.0042 -0.0099 0.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4651 -48.4567 -61.3132 0.0493 0.1360 0.2236

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