GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495696
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: -611.844464703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 2.0840 -0.0735 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919

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Energies

Energy Value Units
SCF Done: -611.844464703 Eh
Zero-point correction 0.196022 Eh
Thermal correction to Energy 0.216169 Eh
Thermal correction to Enthalpy 0.217113 Eh
Thermal correction to Gibbs Free Energy 0.148879 Eh
Sum of electronic and zero-point Energies -611.648443 Eh
Sum of electronic and thermal Energies -611.628296 Eh
Sum of electronic and thermal Enthalpies -611.627352 Eh
Sum of electronic and thermal Free Energies -611.695586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 2.0840 -0.0735 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919

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Energies

Energy Value Units
SCF Done: -611.844464703 Eh

Energy Value Units
HF -611.8444647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 2.0840 -0.0735 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919

JOB |

Energies

Energy Value Units
SCF Done: -611.844464703 Eh

Energy Value Units
HF -611.8444647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 2.0840 -0.0735 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3518 -63.3143 -36.4708 -5.7614 9.5208 -3.2919

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866213938 Eh

Energy Value Units
HF -611.8662139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3143 2.0005 -0.1412 2.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3478 -62.3680 -36.3585 -5.4699 9.2443 -3.2093

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