GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498794
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.874296993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 1.9904 -0.0006 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4935 -48.4436 -28.3362 -0.1566 3.2066 -0.0466

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Energies

Energy Value Units
SCF Done: -458.874296993 Eh
Zero-point correction 0.144277 Eh
Thermal correction to Energy 0.160418 Eh
Thermal correction to Enthalpy 0.161362 Eh
Thermal correction to Gibbs Free Energy 0.099119 Eh
Sum of electronic and zero-point Energies -458.730020 Eh
Sum of electronic and thermal Energies -458.713879 Eh
Sum of electronic and thermal Enthalpies -458.712935 Eh
Sum of electronic and thermal Free Energies -458.775178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 1.9904 -0.0006 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4935 -48.4436 -28.3362 -0.1566 3.2066 -0.0466

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Energies

Energy Value Units
SCF Done: -458.874296993 Eh

Energy Value Units
HF -458.874297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 1.9904 -0.0006 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4935 -48.4436 -28.3362 -0.1566 3.2066 -0.0466

JOB |

Energies

Energy Value Units
SCF Done: -458.874296993 Eh

Energy Value Units
HF -458.874297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 1.9904 -0.0006 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4935 -48.4436 -28.3362 -0.1566 3.2066 -0.0466

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.890346734 Eh

Energy Value Units
HF -458.8903467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 1.8874 -0.0009 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6613 -47.6150 -28.3453 -0.1428 3.0820 -0.0401

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