GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496144
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

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Energies

Energy Value Units
SCF Done: -535.359331969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 1.4452 -3.9453 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309

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Energies

Energy Value Units
SCF Done: -535.359331969 Eh
Zero-point correction 0.170904 Eh
Thermal correction to Energy 0.188753 Eh
Thermal correction to Enthalpy 0.189697 Eh
Thermal correction to Gibbs Free Energy 0.125962 Eh
Sum of electronic and zero-point Energies -535.188428 Eh
Sum of electronic and thermal Energies -535.170579 Eh
Sum of electronic and thermal Enthalpies -535.169635 Eh
Sum of electronic and thermal Free Energies -535.233370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 1.4452 -3.9453 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309

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Energies

Energy Value Units
SCF Done: -535.359331969 Eh

Energy Value Units
HF -535.359332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 1.4452 -3.9453 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309

JOB |

Energies

Energy Value Units
SCF Done: -535.359331969 Eh

Energy Value Units
HF -535.359332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 1.4452 -3.9453 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.378402635 Eh

Energy Value Units
HF -535.3784026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8928 1.3533 -3.7582 4.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6251 -29.1106 -60.3789 6.4437 11.6222 0.8391

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