GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498909
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: -458.400111140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 3.3699 2.9367 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547

JOB |

Energies

Energy Value Units
SCF Done: -458.400111140 Eh
Zero-point correction 0.130765 Eh
Thermal correction to Energy 0.146021 Eh
Thermal correction to Enthalpy 0.146965 Eh
Thermal correction to Gibbs Free Energy 0.087782 Eh
Sum of electronic and zero-point Energies -458.269346 Eh
Sum of electronic and thermal Energies -458.254090 Eh
Sum of electronic and thermal Enthalpies -458.253146 Eh
Sum of electronic and thermal Free Energies -458.312329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 3.3699 2.9367 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547

JOB |

Energies

Energy Value Units
SCF Done: -458.400111140 Eh

Energy Value Units
HF -458.4001111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 3.3699 2.9367 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547

JOB |

Energies

Energy Value Units
SCF Done: -458.400111140 Eh

Energy Value Units
HF -458.4001111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 3.3699 2.9367 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547

JOB |

Energies

Energy Value Units
SCF Done: -458.416020041 Eh

Energy Value Units
HF -458.41602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 3.1599 2.7825 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5577 -51.7507 -42.9012 -5.0583 5.0057 -9.7490

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