GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496056
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

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Energies

Energy Value Units
SCF Done: -535.360959935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 -2.9500 0.9279 3.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589

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Energies

Energy Value Units
SCF Done: -535.360959935 Eh
Zero-point correction 0.170569 Eh
Thermal correction to Energy 0.188442 Eh
Thermal correction to Enthalpy 0.189386 Eh
Thermal correction to Gibbs Free Energy 0.125881 Eh
Sum of electronic and zero-point Energies -535.190391 Eh
Sum of electronic and thermal Energies -535.172518 Eh
Sum of electronic and thermal Enthalpies -535.171574 Eh
Sum of electronic and thermal Free Energies -535.235079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 -2.9500 0.9279 3.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589

JOB |

Energies

Energy Value Units
SCF Done: -535.360959935 Eh

Energy Value Units
HF -535.3609599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 -2.9500 0.9279 3.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589

JOB |

Energies

Energy Value Units
SCF Done: -535.360959935 Eh

Energy Value Units
HF -535.3609599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 -2.9500 0.9279 3.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380132586 Eh

Energy Value Units
HF -535.3801326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7908 -2.8977 0.8763 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0941 -38.1253 -48.5240 -2.5887 -14.6714 4.3606

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