GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496036
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: -535.358190543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 -3.8007 1.5806 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8255 -48.2717 -40.0452 -0.9780 1.2349 -3.0521

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Energies

Energy Value Units
SCF Done: -535.358190543 Eh
Zero-point correction 0.169909 Eh
Thermal correction to Energy 0.188199 Eh
Thermal correction to Enthalpy 0.189144 Eh
Thermal correction to Gibbs Free Energy 0.122780 Eh
Sum of electronic and zero-point Energies -535.188282 Eh
Sum of electronic and thermal Energies -535.169991 Eh
Sum of electronic and thermal Enthalpies -535.169047 Eh
Sum of electronic and thermal Free Energies -535.235411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 -3.8007 1.5806 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8255 -48.2717 -40.0452 -0.9780 1.2349 -3.0521

JOB |

Energies

Energy Value Units
SCF Done: -535.358190543 Eh

Energy Value Units
HF -535.3581905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 -3.8007 1.5806 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8256 -48.2717 -40.0452 -0.9780 1.2349 -3.0521

JOB |

Energies

Energy Value Units
SCF Done: -535.358190543 Eh

Energy Value Units
HF -535.3581905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 -3.8007 1.5806 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8256 -48.2717 -40.0452 -0.9780 1.2349 -3.0521

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.377155211 Eh

Energy Value Units
HF -535.3771552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5786 -3.6851 1.4973 4.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2974 -47.6168 -39.7981 -0.8966 1.1572 -2.9763

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