GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498784
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: -458.877470681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 3.9126 -0.5859 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002

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Energies

Energy Value Units
SCF Done: -458.877470681 Eh
Zero-point correction 0.145572 Eh
Thermal correction to Energy 0.161007 Eh
Thermal correction to Enthalpy 0.161951 Eh
Thermal correction to Gibbs Free Energy 0.103753 Eh
Sum of electronic and zero-point Energies -458.731899 Eh
Sum of electronic and thermal Energies -458.716464 Eh
Sum of electronic and thermal Enthalpies -458.715520 Eh
Sum of electronic and thermal Free Energies -458.773717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 3.9126 -0.5859 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002

JOB |

Energies

Energy Value Units
SCF Done: -458.877470681 Eh

Energy Value Units
HF -458.8774707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 3.9126 -0.5859 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002

JOB |

Energies

Energy Value Units
SCF Done: -458.877470681 Eh

Energy Value Units
HF -458.8774707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 3.9126 -0.5859 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4124 -35.8579 -41.9373 -0.0612 -3.8502 17.9002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.893917411 Eh

Energy Value Units
HF -458.8939174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 3.7765 -0.5558 3.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9382 -35.4950 -41.4540 -0.1351 -3.6979 17.2012

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