GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496030
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: -535.359285968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 -5.4747 1.5703 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2630 -36.8808 -56.1762 7.3207 2.6842 -9.9879

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Energies

Energy Value Units
SCF Done: -535.359285968 Eh
Zero-point correction 0.169634 Eh
Thermal correction to Energy 0.187032 Eh
Thermal correction to Enthalpy 0.187976 Eh
Thermal correction to Gibbs Free Energy 0.124558 Eh
Sum of electronic and zero-point Energies -535.189652 Eh
Sum of electronic and thermal Energies -535.172254 Eh
Sum of electronic and thermal Enthalpies -535.171310 Eh
Sum of electronic and thermal Free Energies -535.234728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 -5.4747 1.5703 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2630 -36.8808 -56.1762 7.3207 2.6842 -9.9879

JOB |

Energies

Energy Value Units
SCF Done: -535.359285968 Eh

Energy Value Units
HF -535.359286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 -5.4747 1.5703 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2630 -36.8809 -56.1762 7.3207 2.6842 -9.9879

JOB |

Energies

Energy Value Units
SCF Done: -535.359285968 Eh

Energy Value Units
HF -535.359286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 -5.4747 1.5703 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2630 -36.8809 -56.1762 7.3207 2.6842 -9.9879

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378231532 Eh

Energy Value Units
HF -535.3782315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6395 -5.2833 1.4685 5.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1250 -36.7074 -55.2913 6.9668 2.5594 -9.5617

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