GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498766
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: -458.877418745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 3.6108 2.4493 5.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254

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Energies

Energy Value Units
SCF Done: -458.877418745 Eh
Zero-point correction 0.145322 Eh
Thermal correction to Energy 0.160881 Eh
Thermal correction to Enthalpy 0.161826 Eh
Thermal correction to Gibbs Free Energy 0.103145 Eh
Sum of electronic and zero-point Energies -458.732097 Eh
Sum of electronic and thermal Energies -458.716537 Eh
Sum of electronic and thermal Enthalpies -458.715593 Eh
Sum of electronic and thermal Free Energies -458.774274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 3.6108 2.4493 5.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254

JOB |

Energies

Energy Value Units
SCF Done: -458.877418745 Eh

Energy Value Units
HF -458.8774187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 3.6108 2.4493 5.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254

JOB |

Energies

Energy Value Units
SCF Done: -458.877418745 Eh

Energy Value Units
HF -458.8774187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 3.6108 2.4493 5.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.893874388 Eh

Energy Value Units
HF -458.8938744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9099 3.4892 2.3196 5.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5450 -34.8852 -45.1748 5.5211 -7.9781 11.3827

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