GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495706
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: -611.844628005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 -1.2904 3.3820 4.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2736 -41.7559 -63.2489 -4.5964 18.8973 8.6976

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Energies

Energy Value Units
SCF Done: -611.844628005 Eh
Zero-point correction 0.195648 Eh
Thermal correction to Energy 0.215914 Eh
Thermal correction to Enthalpy 0.216858 Eh
Thermal correction to Gibbs Free Energy 0.148327 Eh
Sum of electronic and zero-point Energies -611.648980 Eh
Sum of electronic and thermal Energies -611.628714 Eh
Sum of electronic and thermal Enthalpies -611.627770 Eh
Sum of electronic and thermal Free Energies -611.696301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 -1.2904 3.3820 4.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2736 -41.7559 -63.2488 -4.5964 18.8973 8.6976

JOB |

Energies

Energy Value Units
SCF Done: -611.844628005 Eh

Energy Value Units
HF -611.844628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 -1.2904 3.3820 4.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2736 -41.7559 -63.2489 -4.5964 18.8973 8.6976

JOB |

Energies

Energy Value Units
SCF Done: -611.844628005 Eh

Energy Value Units
HF -611.844628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 -1.2904 3.3820 4.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2736 -41.7559 -63.2489 -4.5964 18.8973 8.6976

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866091632 Eh

Energy Value Units
HF -611.8660916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8805 -1.2660 3.2551 3.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6032 -41.5170 -62.2672 -4.4800 18.0587 8.3814

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