GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498937
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: -458.402412240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -4.4126 1.3658 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932

JOB |

Energies

Energy Value Units
SCF Done: -458.402412240 Eh
Zero-point correction 0.131173 Eh
Thermal correction to Energy 0.145485 Eh
Thermal correction to Enthalpy 0.146429 Eh
Thermal correction to Gibbs Free Energy 0.089183 Eh
Sum of electronic and zero-point Energies -458.271239 Eh
Sum of electronic and thermal Energies -458.256927 Eh
Sum of electronic and thermal Enthalpies -458.255983 Eh
Sum of electronic and thermal Free Energies -458.313230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -4.4126 1.3658 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932

JOB |

Energies

Energy Value Units
SCF Done: -458.402412240 Eh

Energy Value Units
HF -458.4024122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -4.4126 1.3658 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932

JOB |

Energies

Energy Value Units
SCF Done: -458.402412240 Eh

Energy Value Units
HF -458.4024122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -4.4126 1.3658 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932

JOB |

Energies

Energy Value Units
SCF Done: -458.418172403 Eh

Energy Value Units
HF -458.4181724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5207 -4.0678 1.3082 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0720 -58.9372 -43.6758 5.9357 -7.9263 -1.4634

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