GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496022
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.361317885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6962 4.5967 -3.5584 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687

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Energies

Energy Value Units
SCF Done: -535.361317885 Eh
Zero-point correction 0.170508 Eh
Thermal correction to Energy 0.188413 Eh
Thermal correction to Enthalpy 0.189357 Eh
Thermal correction to Gibbs Free Energy 0.126046 Eh
Sum of electronic and zero-point Energies -535.190810 Eh
Sum of electronic and thermal Energies -535.172905 Eh
Sum of electronic and thermal Enthalpies -535.171961 Eh
Sum of electronic and thermal Free Energies -535.235272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6962 4.5967 -3.5584 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687

JOB |

Energies

Energy Value Units
SCF Done: -535.361317885 Eh

Energy Value Units
HF -535.3613179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6962 4.5967 -3.5584 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687

JOB |

Energies

Energy Value Units
SCF Done: -535.361317885 Eh

Energy Value Units
HF -535.3613179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6962 4.5967 -3.5584 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380478775 Eh

Energy Value Units
HF -535.3804788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 4.4101 -3.4325 6.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7801 -51.8871 -44.4386 -11.1308 -4.2122 8.2911

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