GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496158
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: -535.359108384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8659 -1.9779 0.5034 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538

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Energies

Energy Value Units
SCF Done: -535.359108384 Eh
Zero-point correction 0.170230 Eh
Thermal correction to Energy 0.188426 Eh
Thermal correction to Enthalpy 0.189370 Eh
Thermal correction to Gibbs Free Energy 0.124303 Eh
Sum of electronic and zero-point Energies -535.188878 Eh
Sum of electronic and thermal Energies -535.170683 Eh
Sum of electronic and thermal Enthalpies -535.169739 Eh
Sum of electronic and thermal Free Energies -535.234805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8659 -1.9779 0.5034 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538

JOB |

Energies

Energy Value Units
SCF Done: -535.359108384 Eh

Energy Value Units
HF -535.3591084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8659 -1.9779 0.5034 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538

JOB |

Energies

Energy Value Units
SCF Done: -535.359108384 Eh

Energy Value Units
HF -535.3591084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8659 -1.9779 0.5034 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6921 -66.0749 -41.5838 -2.0110 1.1782 8.3538

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378356194 Eh

Energy Value Units
HF -535.3783562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6845 -1.9309 0.4458 5.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2514 -64.7813 -41.1808 -1.9111 1.2446 8.0013

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