GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498792
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: -458.874480947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 2.9180 0.2458 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816

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Energies

Energy Value Units
SCF Done: -458.874480947 Eh
Zero-point correction 0.144098 Eh
Thermal correction to Energy 0.160496 Eh
Thermal correction to Enthalpy 0.161441 Eh
Thermal correction to Gibbs Free Energy 0.098527 Eh
Sum of electronic and zero-point Energies -458.730383 Eh
Sum of electronic and thermal Energies -458.713984 Eh
Sum of electronic and thermal Enthalpies -458.713040 Eh
Sum of electronic and thermal Free Energies -458.775953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 2.9180 0.2458 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816

JOB |

Energies

Energy Value Units
SCF Done: -458.874480947 Eh

Energy Value Units
HF -458.8744809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 2.9180 0.2458 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816

JOB |

Energies

Energy Value Units
SCF Done: -458.874480947 Eh

Energy Value Units
HF -458.8744809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 2.9180 0.2458 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.890627272 Eh

Energy Value Units
HF -458.8906273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1515 2.7614 0.1911 2.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5574 -40.7821 -37.0961 5.4538 -1.2372 -3.1718

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