GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498721
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: -458.877773063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5884 3.8104 -1.6804 6.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711

JOB |

Energies

Energy Value Units
SCF Done: -458.877773063 Eh
Zero-point correction 0.145249 Eh
Thermal correction to Energy 0.160815 Eh
Thermal correction to Enthalpy 0.161759 Eh
Thermal correction to Gibbs Free Energy 0.103281 Eh
Sum of electronic and zero-point Energies -458.732524 Eh
Sum of electronic and thermal Energies -458.716958 Eh
Sum of electronic and thermal Enthalpies -458.716014 Eh
Sum of electronic and thermal Free Energies -458.774492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5884 3.8104 -1.6804 6.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711

JOB |

Energies

Energy Value Units
SCF Done: -458.877773063 Eh

Energy Value Units
HF -458.8777731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5884 3.8104 -1.6804 6.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711

JOB |

Energies

Energy Value Units
SCF Done: -458.877773063 Eh

Energy Value Units
HF -458.8777731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5884 3.8104 -1.6804 6.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894271224 Eh

Energy Value Units
HF -458.8942712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3320 3.6781 -1.6456 6.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2130 -41.0516 -44.2888 -2.6662 -1.1645 4.0660

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