GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496028
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: -535.359300338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4996 -6.6104 1.8787 8.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907

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Energies

Energy Value Units
SCF Done: -535.359300338 Eh
Zero-point correction 0.170016 Eh
Thermal correction to Energy 0.188154 Eh
Thermal correction to Enthalpy 0.189098 Eh
Thermal correction to Gibbs Free Energy 0.123485 Eh
Sum of electronic and zero-point Energies -535.189284 Eh
Sum of electronic and thermal Energies -535.171146 Eh
Sum of electronic and thermal Enthalpies -535.170202 Eh
Sum of electronic and thermal Free Energies -535.235815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4996 -6.6104 1.8787 8.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907

JOB |

Energies

Energy Value Units
SCF Done: -535.359300338 Eh

Energy Value Units
HF -535.3593003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4996 -6.6104 1.8787 8.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907

JOB |

Energies

Energy Value Units
SCF Done: -535.359300338 Eh

Energy Value Units
HF -535.3593003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4996 -6.6104 1.8787 8.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9357 -43.8496 -54.9250 -1.3982 -7.6288 -9.0907

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.378234647 Eh

Energy Value Units
HF -535.3782346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2837 -6.3656 1.7554 7.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8828 -43.3773 -54.0780 -1.3181 -7.2520 -8.6758

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