GENERAL INFO

Title: /8H2O/8h2O-solo/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495686
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

JOB |

Energies

Energy Value Units
SCF Done: -611.809958617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4916 -0.0005 0.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -611.809958617 Eh
Zero-point correction 0.203942 Eh
Thermal correction to Energy 0.221980 Eh
Thermal correction to Enthalpy 0.222924 Eh
Thermal correction to Gibbs Free Energy 0.160896 Eh
Sum of electronic and zero-point Energies -611.606016 Eh
Sum of electronic and thermal Energies -611.587979 Eh
Sum of electronic and thermal Enthalpies -611.587035 Eh
Sum of electronic and thermal Free Energies -611.649063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4916 -0.0005 0.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -611.809958617 Eh

Energy Value Units
HF -611.8099586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4916 -0.0005 0.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -611.809958617 Eh

Energy Value Units
HF -611.8099586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4916 -0.0005 0.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.834733087 Eh

Energy Value Units
HF -611.8347331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4811 -0.0004 0.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5988 -50.5507 -71.7181 -0.0044 -4.9429 -0.0049

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