GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498733
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: -458.877305432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7022 -3.2062 0.1295 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841

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Energies

Energy Value Units
SCF Done: -458.877305432 Eh
Zero-point correction 0.145333 Eh
Thermal correction to Energy 0.159965 Eh
Thermal correction to Enthalpy 0.160909 Eh
Thermal correction to Gibbs Free Energy 0.104798 Eh
Sum of electronic and zero-point Energies -458.731973 Eh
Sum of electronic and thermal Energies -458.717340 Eh
Sum of electronic and thermal Enthalpies -458.716396 Eh
Sum of electronic and thermal Free Energies -458.772507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7022 -3.2062 0.1295 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841

JOB |

Energies

Energy Value Units
SCF Done: -458.877305432 Eh

Energy Value Units
HF -458.8773054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7022 -3.2062 0.1295 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841

JOB |

Energies

Energy Value Units
SCF Done: -458.877305432 Eh

Energy Value Units
HF -458.8773054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7022 -3.2062 0.1295 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894011860 Eh

Energy Value Units
HF -458.8940119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4534 -3.0952 0.1437 5.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1666 -41.0137 -37.4322 0.8509 -11.3439 -7.2943

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