GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498761
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: -458.877473513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 4.2696 -3.5700 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006

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Energies

Energy Value Units
SCF Done: -458.877473513 Eh
Zero-point correction 0.145364 Eh
Thermal correction to Energy 0.160888 Eh
Thermal correction to Enthalpy 0.161832 Eh
Thermal correction to Gibbs Free Energy 0.102841 Eh
Sum of electronic and zero-point Energies -458.732110 Eh
Sum of electronic and thermal Energies -458.716586 Eh
Sum of electronic and thermal Enthalpies -458.715642 Eh
Sum of electronic and thermal Free Energies -458.774633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 4.2696 -3.5700 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006

JOB |

Energies

Energy Value Units
SCF Done: -458.877473513 Eh

Energy Value Units
HF -458.8774735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 4.2696 -3.5700 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006

JOB |

Energies

Energy Value Units
SCF Done: -458.877473513 Eh

Energy Value Units
HF -458.8774735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 4.2696 -3.5700 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.893936316 Eh

Energy Value Units
HF -458.8939363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 4.1111 -3.3795 5.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4722 -35.0977 -35.8020 -1.8164 -2.5883 13.0041

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