GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495754
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: -611.848132379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 -0.7085 4.9607 8.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5382 -55.1739 -73.4384 -5.4068 2.4806 4.0066

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Energies

Energy Value Units
SCF Done: -611.848132379 Eh
Zero-point correction 0.196885 Eh
Thermal correction to Energy 0.216439 Eh
Thermal correction to Enthalpy 0.217383 Eh
Thermal correction to Gibbs Free Energy 0.151776 Eh
Sum of electronic and zero-point Energies -611.651247 Eh
Sum of electronic and thermal Energies -611.631693 Eh
Sum of electronic and thermal Enthalpies -611.630749 Eh
Sum of electronic and thermal Free Energies -611.696356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 -0.7085 4.9607 8.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5383 -55.1739 -73.4384 -5.4068 2.4806 4.0066

JOB |

Energies

Energy Value Units
SCF Done: -611.848132379 Eh

Energy Value Units
HF -611.8481324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 -0.7085 4.9607 8.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5382 -55.1739 -73.4384 -5.4068 2.4806 4.0066

JOB |

Energies

Energy Value Units
SCF Done: -611.848132379 Eh

Energy Value Units
HF -611.8481324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 -0.7085 4.9607 8.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5382 -55.1739 -73.4384 -5.4068 2.4806 4.0066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.869606561 Eh

Energy Value Units
HF -611.8696066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0464 -0.6824 4.7798 7.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5641 -54.4742 -72.1071 -5.2323 2.3588 3.8775

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