GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496104
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: -535.359266568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 2.2851 -0.6650 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945

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Energies

Energy Value Units
SCF Done: -535.359266568 Eh
Zero-point correction 0.170456 Eh
Thermal correction to Energy 0.187589 Eh
Thermal correction to Enthalpy 0.188533 Eh
Thermal correction to Gibbs Free Energy 0.127126 Eh
Sum of electronic and zero-point Energies -535.188811 Eh
Sum of electronic and thermal Energies -535.171678 Eh
Sum of electronic and thermal Enthalpies -535.170734 Eh
Sum of electronic and thermal Free Energies -535.232141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 2.2851 -0.6650 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945

JOB |

Energies

Energy Value Units
SCF Done: -535.359266568 Eh

Energy Value Units
HF -535.3592666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 2.2851 -0.6650 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945

JOB |

Energies

Energy Value Units
SCF Done: -535.359266568 Eh

Energy Value Units
HF -535.3592666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 2.2851 -0.6650 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378344888 Eh

Energy Value Units
HF -535.3783449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2893 2.1629 -0.6570 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6306 -30.7582 -57.6024 -9.8978 -0.3547 2.6110

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