GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495992
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: -535.360668000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 -3.2104 -8.7383 10.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122

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Energies

Energy Value Units
SCF Done: -535.360668000 Eh
Zero-point correction 0.170581 Eh
Thermal correction to Energy 0.188517 Eh
Thermal correction to Enthalpy 0.189461 Eh
Thermal correction to Gibbs Free Energy 0.125607 Eh
Sum of electronic and zero-point Energies -535.190087 Eh
Sum of electronic and thermal Energies -535.172151 Eh
Sum of electronic and thermal Enthalpies -535.171207 Eh
Sum of electronic and thermal Free Energies -535.235061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 -3.2104 -8.7383 10.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122

JOB |

Energies

Energy Value Units
SCF Done: -535.360668000 Eh

Energy Value Units
HF -535.360668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 -3.2104 -8.7383 10.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122

JOB |

Energies

Energy Value Units
SCF Done: -535.360668000 Eh

Energy Value Units
HF -535.360668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 -3.2104 -8.7383 10.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379698665 Eh

Energy Value Units
HF -535.3796987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4376 -3.0870 -8.4017 10.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4964 -43.8853 -48.3339 1.2921 -1.8784 5.6621

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