GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498778
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: -458.877989362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 5.2555 -2.2915 5.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856

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Energies

Energy Value Units
SCF Done: -458.877989362 Eh
Zero-point correction 0.145438 Eh
Thermal correction to Energy 0.160930 Eh
Thermal correction to Enthalpy 0.161874 Eh
Thermal correction to Gibbs Free Energy 0.103488 Eh
Sum of electronic and zero-point Energies -458.732552 Eh
Sum of electronic and thermal Energies -458.717060 Eh
Sum of electronic and thermal Enthalpies -458.716115 Eh
Sum of electronic and thermal Free Energies -458.774501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 5.2555 -2.2915 5.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856

JOB |

Energies

Energy Value Units
SCF Done: -458.877989362 Eh

Energy Value Units
HF -458.8779894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 5.2555 -2.2915 5.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856

JOB |

Energies

Energy Value Units
SCF Done: -458.877989362 Eh

Energy Value Units
HF -458.8779894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 5.2555 -2.2915 5.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2709 -43.0223 -39.7088 -5.4210 -3.9920 -8.0856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894451465 Eh

Energy Value Units
HF -458.8944515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 5.0647 -2.2054 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0813 -42.4682 -39.2758 -5.2424 -3.7613 -7.7988

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