GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496114
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: -535.360855806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3173 -0.2001 -1.5040 6.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715

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Energies

Energy Value Units
SCF Done: -535.360855806 Eh
Zero-point correction 0.170532 Eh
Thermal correction to Energy 0.188505 Eh
Thermal correction to Enthalpy 0.189449 Eh
Thermal correction to Gibbs Free Energy 0.125476 Eh
Sum of electronic and zero-point Energies -535.190324 Eh
Sum of electronic and thermal Energies -535.172351 Eh
Sum of electronic and thermal Enthalpies -535.171407 Eh
Sum of electronic and thermal Free Energies -535.235380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3173 -0.2001 -1.5040 6.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715

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Energies

Energy Value Units
SCF Done: -535.360855806 Eh

Energy Value Units
HF -535.3608558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3173 -0.2001 -1.5040 6.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715

JOB |

Energies

Energy Value Units
SCF Done: -535.360855806 Eh

Energy Value Units
HF -535.3608558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3173 -0.2001 -1.5040 6.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.379940449 Eh

Energy Value Units
HF -535.3799404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0655 -0.1930 -1.4223 6.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5258 -46.3029 -44.3130 2.9615 1.2094 -11.0295

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