GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498735
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: -458.877995409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 5.7300 -0.4826 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814

JOB |

Energies

Energy Value Units
SCF Done: -458.877995409 Eh
Zero-point correction 0.145305 Eh
Thermal correction to Energy 0.159963 Eh
Thermal correction to Enthalpy 0.160907 Eh
Thermal correction to Gibbs Free Energy 0.105065 Eh
Sum of electronic and zero-point Energies -458.732690 Eh
Sum of electronic and thermal Energies -458.718032 Eh
Sum of electronic and thermal Enthalpies -458.717088 Eh
Sum of electronic and thermal Free Energies -458.772930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 5.7300 -0.4826 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814

JOB |

Energies

Energy Value Units
SCF Done: -458.877995409 Eh

Energy Value Units
HF -458.8779954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 5.7300 -0.4826 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814

JOB |

Energies

Energy Value Units
SCF Done: -458.877995409 Eh

Energy Value Units
HF -458.8779954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 5.7300 -0.4826 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894457015 Eh

Energy Value Units
HF -458.894457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 5.5081 -0.5022 5.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4198 -41.2107 -43.0193 -2.2109 8.5456 -5.2068

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