GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495690
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: -611.845711680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -1.3698 0.6597 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6321 -49.5958 -63.6268 3.2439 -3.4468 3.1046

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Energies

Energy Value Units
SCF Done: -611.845711680 Eh
Zero-point correction 0.196137 Eh
Thermal correction to Energy 0.216230 Eh
Thermal correction to Enthalpy 0.217174 Eh
Thermal correction to Gibbs Free Energy 0.148982 Eh
Sum of electronic and zero-point Energies -611.649575 Eh
Sum of electronic and thermal Energies -611.629482 Eh
Sum of electronic and thermal Enthalpies -611.628538 Eh
Sum of electronic and thermal Free Energies -611.696729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -1.3698 0.6597 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6321 -49.5958 -63.6268 3.2439 -3.4467 3.1046

JOB |

Energies

Energy Value Units
SCF Done: -611.845711680 Eh

Energy Value Units
HF -611.8457117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -1.3698 0.6597 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6321 -49.5958 -63.6268 3.2439 -3.4468 3.1046

JOB |

Energies

Energy Value Units
SCF Done: -611.845711680 Eh

Energy Value Units
HF -611.8457117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -1.3698 0.6597 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6321 -49.5958 -63.6268 3.2439 -3.4468 3.1046

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.867208580 Eh

Energy Value Units
HF -611.8672086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4327 -1.2976 0.6962 1.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1481 -49.2406 -62.6008 3.0902 -3.4123 3.0583

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