GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496020
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: -535.357225801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 2.4614 -0.3167 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6630 -45.2243 -45.1975 0.0989 -1.5186 2.4964

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Energies

Energy Value Units
SCF Done: -535.357225801 Eh
Zero-point correction 0.169722 Eh
Thermal correction to Energy 0.188197 Eh
Thermal correction to Enthalpy 0.189142 Eh
Thermal correction to Gibbs Free Energy 0.121788 Eh
Sum of electronic and zero-point Energies -535.187504 Eh
Sum of electronic and thermal Energies -535.169028 Eh
Sum of electronic and thermal Enthalpies -535.168084 Eh
Sum of electronic and thermal Free Energies -535.235438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 2.4614 -0.3167 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6630 -45.2243 -45.1974 0.0989 -1.5186 2.4964

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Energies

Energy Value Units
SCF Done: -535.357225801 Eh

Energy Value Units
HF -535.3572258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 2.4614 -0.3167 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6630 -45.2243 -45.1975 0.0989 -1.5185 2.4964

JOB |

Energies

Energy Value Units
SCF Done: -535.357225801 Eh

Energy Value Units
HF -535.3572258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 2.4614 -0.3167 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6630 -45.2243 -45.1975 0.0989 -1.5185 2.4964

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.376698390 Eh

Energy Value Units
HF -535.3766984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2725 2.3312 -0.3243 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0788 -44.7407 -44.7543 0.0615 -1.5031 2.3941

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