GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498895
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
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: -1 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: -458.400346623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -2.2034 1.7757 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -458.400346623 Eh
Zero-point correction 0.130847 Eh
Thermal correction to Energy 0.145388 Eh
Thermal correction to Enthalpy 0.146332 Eh
Thermal correction to Gibbs Free Energy 0.088556 Eh
Sum of electronic and zero-point Energies -458.269500 Eh
Sum of electronic and thermal Energies -458.254958 Eh
Sum of electronic and thermal Enthalpies -458.254014 Eh
Sum of electronic and thermal Free Energies -458.311791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -2.2034 1.7757 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -458.400346623 Eh

Energy Value Units
HF -458.4003466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -2.2034 1.7757 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -458.400346623 Eh

Energy Value Units
HF -458.4003466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -2.2034 1.7757 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8626 -60.6083 -34.1661 -16.1460 0.2916 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -458.415898360 Eh

Energy Value Units
HF -458.4158984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 -2.2287 1.6694 2.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0496 -59.6852 -34.2457 -15.4368 0.3083 -1.1602

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