GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496006
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: -535.359453861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7082 5.8716 -0.6509 6.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8114 -44.8655 -45.7185 -8.4404 -5.5724 6.1683

JOB |

Energies

Energy Value Units
SCF Done: -535.359453861 Eh
Zero-point correction 0.169717 Eh
Thermal correction to Energy 0.187070 Eh
Thermal correction to Enthalpy 0.188014 Eh
Thermal correction to Gibbs Free Energy 0.124523 Eh
Sum of electronic and zero-point Energies -535.189736 Eh
Sum of electronic and thermal Energies -535.172384 Eh
Sum of electronic and thermal Enthalpies -535.171440 Eh
Sum of electronic and thermal Free Energies -535.234931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7082 5.8716 -0.6509 6.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8114 -44.8655 -45.7185 -8.4404 -5.5724 6.1683

JOB |

Energies

Energy Value Units
SCF Done: -535.359453861 Eh

Energy Value Units
HF -535.3594539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7082 5.8716 -0.6509 6.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8114 -44.8655 -45.7186 -8.4404 -5.5724 6.1683

JOB |

Energies

Energy Value Units
SCF Done: -535.359453861 Eh

Energy Value Units
HF -535.3594539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7082 5.8716 -0.6509 6.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8114 -44.8655 -45.7186 -8.4404 -5.5724 6.1683

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.378372347 Eh

Energy Value Units
HF -535.3783723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6020 5.6728 -0.6290 5.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3833 -44.3521 -45.2465 -8.0737 -5.3242 5.9165

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