GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496058
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: -535.361396279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.5897 0.1622 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938

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Energies

Energy Value Units
SCF Done: -535.361396279 Eh
Zero-point correction 0.170602 Eh
Thermal correction to Energy 0.188447 Eh
Thermal correction to Enthalpy 0.189391 Eh
Thermal correction to Gibbs Free Energy 0.126164 Eh
Sum of electronic and zero-point Energies -535.190794 Eh
Sum of electronic and thermal Energies -535.172950 Eh
Sum of electronic and thermal Enthalpies -535.172006 Eh
Sum of electronic and thermal Free Energies -535.235232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.5897 0.1622 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938

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Energies

Energy Value Units
SCF Done: -535.361396279 Eh

Energy Value Units
HF -535.3613963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.5897 0.1622 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938

JOB |

Energies

Energy Value Units
SCF Done: -535.361396279 Eh

Energy Value Units
HF -535.3613963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.5897 0.1622 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9421 -35.7091 -54.7891 6.3879 -3.5811 12.5938

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380324141 Eh

Energy Value Units
HF -535.3803241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0697 0.5882 0.1538 2.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4469 -35.5118 -54.0053 6.0137 -3.4233 12.2075

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