GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498731
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: -458.877627745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 -3.8675 -0.2916 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650

JOB |

Energies

Energy Value Units
SCF Done: -458.877627745 Eh
Zero-point correction 0.145304 Eh
Thermal correction to Energy 0.160824 Eh
Thermal correction to Enthalpy 0.161768 Eh
Thermal correction to Gibbs Free Energy 0.103005 Eh
Sum of electronic and zero-point Energies -458.732324 Eh
Sum of electronic and thermal Energies -458.716804 Eh
Sum of electronic and thermal Enthalpies -458.715859 Eh
Sum of electronic and thermal Free Energies -458.774622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 -3.8675 -0.2916 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650

JOB |

Energies

Energy Value Units
SCF Done: -458.877627745 Eh

Energy Value Units
HF -458.8776277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 -3.8675 -0.2916 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650

JOB |

Energies

Energy Value Units
SCF Done: -458.877627745 Eh

Energy Value Units
HF -458.8776277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 -3.8675 -0.2916 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1987 -38.4848 -38.4138 -0.3785 1.5935 3.7650

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894059582 Eh

Energy Value Units
HF -458.8940596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7892 -3.7209 -0.2786 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7705 -38.0181 -38.0546 -0.2798 1.5174 3.5208

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