GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498755
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: -458.877827596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2113 5.0162 -0.0937 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641

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Energies

Energy Value Units
SCF Done: -458.877827596 Eh
Zero-point correction 0.145400 Eh
Thermal correction to Energy 0.160813 Eh
Thermal correction to Enthalpy 0.161757 Eh
Thermal correction to Gibbs Free Energy 0.103819 Eh
Sum of electronic and zero-point Energies -458.732427 Eh
Sum of electronic and thermal Energies -458.717014 Eh
Sum of electronic and thermal Enthalpies -458.716070 Eh
Sum of electronic and thermal Free Energies -458.774009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2113 5.0162 -0.0937 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641

JOB |

Energies

Energy Value Units
SCF Done: -458.877827596 Eh

Energy Value Units
HF -458.8778276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2113 5.0162 -0.0937 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641

JOB |

Energies

Energy Value Units
SCF Done: -458.877827596 Eh

Energy Value Units
HF -458.8778276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2113 5.0162 -0.0937 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894283907 Eh

Energy Value Units
HF -458.8942839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0160 4.8232 -0.0912 5.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5710 -38.6498 -46.9394 -4.0165 -0.2717 6.2009

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