GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498729
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: -458.877627076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7884 -3.8724 -0.2962 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629

JOB |

Energies

Energy Value Units
SCF Done: -458.877627076 Eh
Zero-point correction 0.145299 Eh
Thermal correction to Energy 0.160819 Eh
Thermal correction to Enthalpy 0.161763 Eh
Thermal correction to Gibbs Free Energy 0.103009 Eh
Sum of electronic and zero-point Energies -458.732328 Eh
Sum of electronic and thermal Energies -458.716808 Eh
Sum of electronic and thermal Enthalpies -458.715864 Eh
Sum of electronic and thermal Free Energies -458.774618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7884 -3.8724 -0.2962 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629

JOB |

Energies

Energy Value Units
SCF Done: -458.877627076 Eh

Energy Value Units
HF -458.8776271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7884 -3.8724 -0.2962 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629

JOB |

Energies

Energy Value Units
SCF Done: -458.877627076 Eh

Energy Value Units
HF -458.8776271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7884 -3.8724 -0.2962 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894057043 Eh

Energy Value Units
HF -458.894057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7860 -3.7257 -0.2831 3.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7564 -37.9962 -38.0680 0.2685 -1.5189 3.5185

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