GENERAL INFO

Title: /3H2O/3Agua-solo/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495912
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6O3
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: -229.429686886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.0348 1.9764 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748

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Energies

Energy Value Units
SCF Done: -229.429686886 Eh
Zero-point correction 0.070982 Eh
Thermal correction to Energy 0.079036 Eh
Thermal correction to Enthalpy 0.079980 Eh
Thermal correction to Gibbs Free Energy 0.040577 Eh
Sum of electronic and zero-point Energies -229.358704 Eh
Sum of electronic and thermal Energies -229.350651 Eh
Sum of electronic and thermal Enthalpies -229.349707 Eh
Sum of electronic and thermal Free Energies -229.389110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.0348 1.9764 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748

JOB |

Energies

Energy Value Units
SCF Done: -229.429686886 Eh

Energy Value Units
HF -229.4296869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.0348 1.9764 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748

JOB |

Energies

Energy Value Units
SCF Done: -229.429686886 Eh

Energy Value Units
HF -229.4296869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.0348 1.9764 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -229.438409703 Eh

Energy Value Units
HF -229.4384097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -0.0329 1.8591 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1353 -19.5327 -18.7716 -0.0921 -0.7489 8.4512

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