GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496034
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: -535.358190357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 -3.7997 1.5754 4.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547

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Energies

Energy Value Units
SCF Done: -535.358190357 Eh
Zero-point correction 0.169904 Eh
Thermal correction to Energy 0.188197 Eh
Thermal correction to Enthalpy 0.189141 Eh
Thermal correction to Gibbs Free Energy 0.122758 Eh
Sum of electronic and zero-point Energies -535.188286 Eh
Sum of electronic and thermal Energies -535.169993 Eh
Sum of electronic and thermal Enthalpies -535.169049 Eh
Sum of electronic and thermal Free Energies -535.235432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 -3.7997 1.5754 4.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547

JOB |

Energies

Energy Value Units
SCF Done: -535.358190357 Eh

Energy Value Units
HF -535.3581904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 -3.7997 1.5754 4.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547

JOB |

Energies

Energy Value Units
SCF Done: -535.358190357 Eh

Energy Value Units
HF -535.3581904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 -3.7997 1.5754 4.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.377156722 Eh

Energy Value Units
HF -535.3771567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 -3.6842 1.4924 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2686 -47.6023 -39.8116 -0.8933 1.1501 -2.9785

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