GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498743
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: -458.877892298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6094 5.2558 -1.1027 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032

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Energies

Energy Value Units
SCF Done: -458.877892298 Eh
Zero-point correction 0.145255 Eh
Thermal correction to Energy 0.160807 Eh
Thermal correction to Enthalpy 0.161751 Eh
Thermal correction to Gibbs Free Energy 0.103042 Eh
Sum of electronic and zero-point Energies -458.732637 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 -458.774850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6094 5.2558 -1.1027 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032

JOB |

Energies

Energy Value Units
SCF Done: -458.877892298 Eh

Energy Value Units
HF -458.8778923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6094 5.2558 -1.1027 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032

JOB |

Energies

Energy Value Units
SCF Done: -458.877892298 Eh

Energy Value Units
HF -458.8778923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6094 5.2558 -1.1027 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894386268 Eh

Energy Value Units
HF -458.8943863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 5.0499 -1.0974 5.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8420 -38.7853 -43.3504 1.2680 -7.0210 7.0557

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