GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498780
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: -458.877180531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.4486 -3.6173 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307

JOB |

Energies

Energy Value Units
SCF Done: -458.877180531 Eh
Zero-point correction 0.144593 Eh
Thermal correction to Energy 0.159543 Eh
Thermal correction to Enthalpy 0.160487 Eh
Thermal correction to Gibbs Free Energy 0.103961 Eh
Sum of electronic and zero-point Energies -458.732587 Eh
Sum of electronic and thermal Energies -458.717637 Eh
Sum of electronic and thermal Enthalpies -458.716693 Eh
Sum of electronic and thermal Free Energies -458.773219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.4486 -3.6173 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307

JOB |

Energies

Energy Value Units
SCF Done: -458.877180531 Eh

Energy Value Units
HF -458.8771805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.4486 -3.6173 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307

JOB |

Energies

Energy Value Units
SCF Done: -458.877180531 Eh

Energy Value Units
HF -458.8771805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.4486 -3.6173 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3218 -26.1404 -53.2154 1.7550 -5.6166 -0.6307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.893215277 Eh

Energy Value Units
HF -458.8932153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8294 -1.3928 -3.5097 4.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0466 -26.1365 -52.1990 1.8039 -5.4592 -0.6798

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