GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496106
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: -535.361222601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1755 -6.5062 -0.5006 7.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130

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Energies

Energy Value Units
SCF Done: -535.361222601 Eh
Zero-point correction 0.170920 Eh
Thermal correction to Energy 0.188639 Eh
Thermal correction to Enthalpy 0.189584 Eh
Thermal correction to Gibbs Free Energy 0.126640 Eh
Sum of electronic and zero-point Energies -535.190302 Eh
Sum of electronic and thermal Energies -535.172583 Eh
Sum of electronic and thermal Enthalpies -535.171639 Eh
Sum of electronic and thermal Free Energies -535.234582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1755 -6.5062 -0.5006 7.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130

JOB |

Energies

Energy Value Units
SCF Done: -535.361222601 Eh

Energy Value Units
HF -535.3612226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1755 -6.5062 -0.5006 7.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130

JOB |

Energies

Energy Value Units
SCF Done: -535.361222601 Eh

Energy Value Units
HF -535.3612226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1755 -6.5062 -0.5006 7.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380377218 Eh

Energy Value Units
HF -535.3803772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0552 -6.2778 -0.4475 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6829 -37.0517 -51.6226 -6.7887 9.3890 1.8733

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