GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498737
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

JOB |

Energies

Energy Value Units
SCF Done: -458.877946406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 -5.1625 -4.4243 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708

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Energies

Energy Value Units
SCF Done: -458.877946406 Eh
Zero-point correction 0.145245 Eh
Thermal correction to Energy 0.160861 Eh
Thermal correction to Enthalpy 0.161805 Eh
Thermal correction to Gibbs Free Energy 0.102490 Eh
Sum of electronic and zero-point Energies -458.732702 Eh
Sum of electronic and thermal Energies -458.717085 Eh
Sum of electronic and thermal Enthalpies -458.716141 Eh
Sum of electronic and thermal Free Energies -458.775457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 -5.1625 -4.4243 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708

JOB |

Energies

Energy Value Units
SCF Done: -458.877946406 Eh

Energy Value Units
HF -458.8779464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 -5.1625 -4.4243 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708

JOB |

Energies

Energy Value Units
SCF Done: -458.877946406 Eh

Energy Value Units
HF -458.8779464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 -5.1625 -4.4243 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894415823 Eh

Energy Value Units
HF -458.8944158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2091 -4.9684 -4.2402 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4258 -40.2774 -40.5589 1.4464 -0.3044 0.2282

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