GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495700
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: -611.845368469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 1.3969 0.3570 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948

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Energies

Energy Value Units
SCF Done: -611.845368469 Eh
Zero-point correction 0.195847 Eh
Thermal correction to Energy 0.216040 Eh
Thermal correction to Enthalpy 0.216985 Eh
Thermal correction to Gibbs Free Energy 0.148492 Eh
Sum of electronic and zero-point Energies -611.649522 Eh
Sum of electronic and thermal Energies -611.629328 Eh
Sum of electronic and thermal Enthalpies -611.628384 Eh
Sum of electronic and thermal Free Energies -611.696876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 1.3969 0.3570 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948

JOB |

Energies

Energy Value Units
SCF Done: -611.845368469 Eh

Energy Value Units
HF -611.8453685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 1.3969 0.3570 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948

JOB |

Energies

Energy Value Units
SCF Done: -611.845368469 Eh

Energy Value Units
HF -611.8453685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 1.3969 0.3570 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.866890235 Eh

Energy Value Units
HF -611.8668902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5978 1.3024 0.4231 1.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2260 -59.4150 -35.7247 3.5153 4.4363 5.2012

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