GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498925
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: -458.397266490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5646 -1.4577 0.9517 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788

JOB |

Energies

Energy Value Units
SCF Done: -458.397266490 Eh
Zero-point correction 0.129166 Eh
Thermal correction to Energy 0.144960 Eh
Thermal correction to Enthalpy 0.145904 Eh
Thermal correction to Gibbs Free Energy 0.083293 Eh
Sum of electronic and zero-point Energies -458.268101 Eh
Sum of electronic and thermal Energies -458.252306 Eh
Sum of electronic and thermal Enthalpies -458.251362 Eh
Sum of electronic and thermal Free Energies -458.313974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5646 -1.4577 0.9517 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788

JOB |

Energies

Energy Value Units
SCF Done: -458.397266490 Eh

Energy Value Units
HF -458.3972665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5646 -1.4577 0.9517 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788

JOB |

Energies

Energy Value Units
SCF Done: -458.397266490 Eh

Energy Value Units
HF -458.3972665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5646 -1.4577 0.9517 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788

JOB |

Energies

Energy Value Units
SCF Done: -458.412798266 Eh

Energy Value Units
HF -458.4127983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 -1.4135 0.9330 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7802 -49.9321 -48.1822 1.3439 -1.2220 -5.2883

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