GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495692
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: -611.844969452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2603 2.4849 -0.0693 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130

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Energies

Energy Value Units
SCF Done: -611.844969452 Eh
Zero-point correction 0.196208 Eh
Thermal correction to Energy 0.216277 Eh
Thermal correction to Enthalpy 0.217221 Eh
Thermal correction to Gibbs Free Energy 0.148865 Eh
Sum of electronic and zero-point Energies -611.648761 Eh
Sum of electronic and thermal Energies -611.628693 Eh
Sum of electronic and thermal Enthalpies -611.627748 Eh
Sum of electronic and thermal Free Energies -611.696105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2603 2.4849 -0.0693 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130

JOB |

Energies

Energy Value Units
SCF Done: -611.844969452 Eh

Energy Value Units
HF -611.8449695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2603 2.4849 -0.0693 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130

JOB |

Energies

Energy Value Units
SCF Done: -611.844969452 Eh

Energy Value Units
HF -611.8449695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2603 2.4849 -0.0693 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866676427 Eh

Energy Value Units
HF -611.8666764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 2.3971 -0.0051 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9333 -47.5028 -62.9076 -5.4036 -2.4419 -5.6721

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