GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498935
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: -458.402406801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -4.4702 1.3944 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424

JOB |

Energies

Energy Value Units
SCF Done: -458.402406801 Eh
Zero-point correction 0.131243 Eh
Thermal correction to Energy 0.145508 Eh
Thermal correction to Enthalpy 0.146452 Eh
Thermal correction to Gibbs Free Energy 0.089824 Eh
Sum of electronic and zero-point Energies -458.271164 Eh
Sum of electronic and thermal Energies -458.256899 Eh
Sum of electronic and thermal Enthalpies -458.255954 Eh
Sum of electronic and thermal Free Energies -458.312583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -4.4702 1.3944 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424

JOB |

Energies

Energy Value Units
SCF Done: -458.402406801 Eh

Energy Value Units
HF -458.4024068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -4.4702 1.3944 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424

JOB |

Energies

Energy Value Units
SCF Done: -458.402406801 Eh

Energy Value Units
HF -458.4024068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -4.4702 1.3944 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6607 -59.5432 -43.6500 -6.3121 7.7887 -1.8424

JOB |

Energies

Energy Value Units
SCF Done: -458.418161403 Eh

Energy Value Units
HF -458.4181614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4438 -4.1224 1.3342 4.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4784 -58.7467 -43.4139 -5.9910 7.4183 -1.7945

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